-2747.405013
 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Trans_Neu_CuCl.com
 Output=ala_RR_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-743.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=       744.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  1 09:51:45 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Alanine_RR_Trans_Neu_CuCl
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1.82327   0.3431   -1.44248 
 C                    -2.65417   0.24762  -0.18306 
 C                    -3.94222  -0.54147  -0.35761 
 H                    -4.49141  -0.54126   0.57669 
 H                    -3.73464  -1.56912  -0.63736 
 H                    -4.56337  -0.09215  -1.12151 
 N                    -1.79935  -0.27132   0.89693 
 H                    -2.89488   1.27998   0.059 
 H                    -1.8716   -1.28612   0.94284 
 H                    -2.14025   0.0797    1.77842 
 O                    -2.52542   0.51956  -2.53019 
 H                    -1.9432    0.62769  -3.28616 
 O                    -0.61571   0.30523  -1.43645 
 H                     3.46417   0.50669  -2.00298 
 C                     2.85162  -0.36132  -1.78988 
 O                     0.83178  -1.74204   0.45657 
 H                     2.51008   0.7483    1.2794 
 H                     1.8651   -0.20798  -2.21319 
 H                     3.3078   -1.22538  -2.2561 
 C                     1.97081  -1.79371   0.03301 
 H                     2.22632   1.43565  -0.15442 
 N                     2.09992   0.57578   0.37343 
 C                     2.7697   -0.55623  -0.27825 
 H                     2.03955  -3.66886  -0.03916 
 O                     2.59303  -2.90471  -0.2178 
 H                     3.76786  -0.69749   0.12057 
 Cu                    0.12918   0.26979   0.68582 
 Cl                   -0.21837   2.3568    1.62696 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Jul  1 09:51:45 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5118         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3066         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2082         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5206         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4719         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0873         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0838         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0851         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0822         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0184         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0082         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0141         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9603         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0835         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0844         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0826         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5263         calculate D2E/DX2 analytically  !
 ! R18   R(16,20)                1.2163         calculate D2E/DX2 analytically  !
 ! R19   R(17,22)                1.0093         calculate D2E/DX2 analytically  !
 ! R20   R(20,23)                1.5055         calculate D2E/DX2 analytically  !
 ! R21   R(20,25)                1.2978         calculate D2E/DX2 analytically  !
 ! R22   R(21,22)                1.0168         calculate D2E/DX2 analytically  !
 ! R23   R(22,23)                1.4679         calculate D2E/DX2 analytically  !
 ! R24   R(22,27)                2.0187         calculate D2E/DX2 analytically  !
 ! R25   R(23,26)                1.0841         calculate D2E/DX2 analytically  !
 ! R26   R(24,25)                0.9603         calculate D2E/DX2 analytically  !
 ! R27   R(27,28)                2.3156         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             113.9952         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             122.9005         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            123.0585         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.7468         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              108.32           calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.3092         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.1551         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.3132         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.4557         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              109.2803         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.0397         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              110.5943         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.6257         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.5167         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.7245         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.072          calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             108.8088         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             112.6106         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.4711         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             109.8992         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            108.776          calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            110.1655         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.9197         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.449          calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           109.1117         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           109.1526         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           110.8444         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           110.3154         calculate D2E/DX2 analytically  !
 ! A29   A(16,20,23)           122.2767         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,25)           123.5469         calculate D2E/DX2 analytically  !
 ! A31   A(23,20,25)           114.1599         calculate D2E/DX2 analytically  !
 ! A32   A(17,22,21)           105.7172         calculate D2E/DX2 analytically  !
 ! A33   A(17,22,23)           110.1744         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,27)           106.4824         calculate D2E/DX2 analytically  !
 ! A35   A(21,22,23)           111.4043         calculate D2E/DX2 analytically  !
 ! A36   A(21,22,27)           109.2606         calculate D2E/DX2 analytically  !
 ! A37   A(23,22,27)           113.4068         calculate D2E/DX2 analytically  !
 ! A38   A(15,23,20)           109.7675         calculate D2E/DX2 analytically  !
 ! A39   A(15,23,22)           111.4498         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,26)           109.3628         calculate D2E/DX2 analytically  !
 ! A41   A(20,23,22)           107.4562         calculate D2E/DX2 analytically  !
 ! A42   A(20,23,26)           107.7831         calculate D2E/DX2 analytically  !
 ! A43   A(22,23,26)           110.9324         calculate D2E/DX2 analytically  !
 ! A44   A(20,25,24)           111.6485         calculate D2E/DX2 analytically  !
 ! A45   A(7,27,28)             93.2001         calculate D2E/DX2 analytically  !
 ! A46   A(22,27,28)            94.1751         calculate D2E/DX2 analytically  !
 ! A47   L(7,27,22,28,-1)      187.3753         calculate D2E/DX2 analytically  !
 ! A48   L(7,27,22,28,-2)      179.86           calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            39.5887         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           166.3295         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -79.4308         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -142.8072         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -16.0664         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)            98.1733         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)          176.4494         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)          -1.1505         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)           -178.4658         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)             61.7266         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)            -59.0684         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             57.3652         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -62.4424         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            176.7626         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            -62.343          calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)            177.8494         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)             57.0544         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -92.031          calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           151.6513         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,27)            30.9749         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)             35.0516         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)           -81.2661         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,27)           158.0575         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)            155.8189         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)            39.5012         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,27)           -81.1752         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,28)           82.0064         calculate D2E/DX2 analytically  !
 ! D28   D(9,7,27,28)         -154.8911         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,27,28)         -38.6888         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,23,20)       -177.5624         calculate D2E/DX2 analytically  !
 ! D31   D(14,15,23,22)         63.5114         calculate D2E/DX2 analytically  !
 ! D32   D(14,15,23,26)        -59.5092         calculate D2E/DX2 analytically  !
 ! D33   D(18,15,23,20)         62.4956         calculate D2E/DX2 analytically  !
 ! D34   D(18,15,23,22)        -56.4306         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,23,26)       -179.4512         calculate D2E/DX2 analytically  !
 ! D36   D(19,15,23,20)        -58.5225         calculate D2E/DX2 analytically  !
 ! D37   D(19,15,23,22)       -177.4487         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,23,26)         59.5307         calculate D2E/DX2 analytically  !
 ! D39   D(16,20,23,15)       -105.2365         calculate D2E/DX2 analytically  !
 ! D40   D(16,20,23,22)         16.1195         calculate D2E/DX2 analytically  !
 ! D41   D(16,20,23,26)        135.7343         calculate D2E/DX2 analytically  !
 ! D42   D(25,20,23,15)         73.3356         calculate D2E/DX2 analytically  !
 ! D43   D(25,20,23,22)       -165.3084         calculate D2E/DX2 analytically  !
 ! D44   D(25,20,23,26)        -45.6936         calculate D2E/DX2 analytically  !
 ! D45   D(16,20,25,24)          0.7831         calculate D2E/DX2 analytically  !
 ! D46   D(23,20,25,24)       -177.7683         calculate D2E/DX2 analytically  !
 ! D47   D(17,22,23,15)       -145.4064         calculate D2E/DX2 analytically  !
 ! D48   D(17,22,23,20)         94.2977         calculate D2E/DX2 analytically  !
 ! D49   D(17,22,23,26)        -23.2874         calculate D2E/DX2 analytically  !
 ! D50   D(21,22,23,15)        -28.4059         calculate D2E/DX2 analytically  !
 ! D51   D(21,22,23,20)       -148.7018         calculate D2E/DX2 analytically  !
 ! D52   D(21,22,23,26)         93.7131         calculate D2E/DX2 analytically  !
 ! D53   D(27,22,23,15)         95.3567         calculate D2E/DX2 analytically  !
 ! D54   D(27,22,23,20)        -24.9391         calculate D2E/DX2 analytically  !
 ! D55   D(27,22,23,26)       -142.5242         calculate D2E/DX2 analytically  !
 ! D56   D(17,22,27,28)         59.9767         calculate D2E/DX2 analytically  !
 ! D57   D(21,22,27,28)        -53.7663         calculate D2E/DX2 analytically  !
 ! D58   D(23,22,27,28)       -178.6917         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    143 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 09:51:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.823270    0.343100   -1.442480
      2          6           0       -2.654170    0.247620   -0.183060
      3          6           0       -3.942220   -0.541470   -0.357610
      4          1           0       -4.491410   -0.541260    0.576690
      5          1           0       -3.734640   -1.569120   -0.637360
      6          1           0       -4.563370   -0.092150   -1.121510
      7          7           0       -1.799350   -0.271320    0.896930
      8          1           0       -2.894880    1.279980    0.059000
      9          1           0       -1.871600   -1.286120    0.942840
     10          1           0       -2.140250    0.079700    1.778420
     11          8           0       -2.525420    0.519560   -2.530190
     12          1           0       -1.943200    0.627690   -3.286160
     13          8           0       -0.615710    0.305230   -1.436450
     14          1           0        3.464170    0.506690   -2.002980
     15          6           0        2.851620   -0.361320   -1.789880
     16          8           0        0.831780   -1.742040    0.456570
     17          1           0        2.510080    0.748300    1.279400
     18          1           0        1.865100   -0.207980   -2.213190
     19          1           0        3.307800   -1.225380   -2.256100
     20          6           0        1.970810   -1.793710    0.033010
     21          1           0        2.226320    1.435650   -0.154420
     22          7           0        2.099920    0.575780    0.373430
     23          6           0        2.769700   -0.556230   -0.278250
     24          1           0        2.039550   -3.668860   -0.039160
     25          8           0        2.593030   -2.904710   -0.217800
     26          1           0        3.767860   -0.697490    0.120570
     27         29           0        0.129180    0.269790    0.685820
     28         17           0       -0.218370    2.356800    1.626960
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511837   0.000000
     3  C    2.539558   1.520593   0.000000
     4  H    3.460941   2.138926   1.083756   0.000000
     5  H    2.821017   2.162024   1.085087   1.761566   0.000000
     6  H    2.792958   2.154339   1.082247   1.758056   1.761430
     7  N    2.418868   1.471868   2.497748   2.724446   2.789924
     8  H    2.068945   1.087337   2.142000   2.476656   3.050817
     9  H    2.889021   2.057286   2.556001   2.748142   2.459276
    10  H    3.247161   2.034629   2.862791   2.712508   3.331168
    11  O    1.306624   2.366336   2.802358   3.826638   3.067182
    12  H    1.869366   3.206113   3.733553   4.772989   3.879610
    13  O    1.208169   2.393663   3.598120   4.448632   3.725514
    14  H    5.319581   6.388530   7.659014   8.428769   7.615561
    15  C    4.740410   5.767703   6.945510   7.717067   6.794550
    16  O    3.873434   4.064446   4.989522   5.458265   4.698806
    17  H    5.133297   5.390635   6.780522   7.153854   6.931157
    18  H    3.808117   4.975219   6.105682   6.949800   5.974364
    19  H    5.426784   6.481690   7.525609   8.325887   7.234254
    20  C    4.597616   5.060055   6.056782   6.604885   5.749087
    21  H    4.387704   5.023089   6.480831   7.040639   6.692901
    22  N    4.329329   4.797785   6.187901   6.688402   6.297967
    23  C    4.822821   5.483940   6.712405   7.311283   6.592522
    24  H    5.743388   6.114780   6.757481   7.267365   6.173169
    25  O    5.617100   6.121397   6.950823   7.510419   6.480682
    26  H    5.898024   6.498299   7.726470   8.273330   7.590896
    27  Cu   2.889134   2.915901   4.280559   4.692501   4.479007
    28  Cl   4.006514   3.695664   5.119135   5.268841   5.736214
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.427245   0.000000
     8  H    2.461748   2.075776   0.000000
     9  H    3.596211   1.018404   2.900542   0.000000
    10  H    3.782940   1.008193   2.228574   1.623524   0.000000
    11  O    2.551825   3.591354   2.723719   3.968614   4.348098
    12  H    3.474071   4.281023   3.538541   4.642439   5.097950
    13  O    3.980090   2.679193   2.895017   3.125808   3.565175
    14  H    8.097963   6.059655   6.729581   6.353146   6.774277
    15  C    7.449916   5.372017   6.255756   5.534602   6.151913
    16  O    5.858337   3.046273   4.814422   2.784346   3.728134
    17  H    7.516942   4.444895   5.566476   4.842650   4.724576
    18  H    6.521534   4.806771   5.480354   5.008576   5.662026
    19  H    8.032859   6.077402   7.078824   6.087946   6.903755
    20  C    6.850090   4.156698   5.755275   3.981150   4.843236
    21  H    7.026331   4.497233   5.128008   5.040333   4.964011
    22  N    6.861517   4.024418   5.053988   4.423106   4.494345
    23  C    7.395970   4.726356   5.964300   4.854427   5.361148
    24  H    7.587021   5.211209   6.989224   4.683895   5.901358
    25  O    7.742173   5.241218   6.906910   4.888746   5.941005
    26  H    8.445034   5.637214   6.950272   5.729409   6.185326
    27  Cu   5.041574   2.014099   3.249358   2.547555   2.525910
    28  Cl   5.694776   3.152690   3.283557   4.058578   2.983580
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960293   0.000000
    13  O    2.211153   2.299486   0.000000
    14  H    6.012762   5.558853   4.123950   0.000000
    15  C    5.498779   5.119306   3.548461   1.083545   0.000000
    16  O    5.030543   5.227252   3.141666   4.246840   3.321548
    17  H    6.318351   6.378917   4.164459   3.426760   3.281522
    18  H    4.461667   4.043854   2.649741   1.764077   1.084401
    19  H    6.094784   5.662852   4.290516   1.757438   1.082618
    20  C    5.668977   5.674464   3.640734   3.415731   2.480019
    21  H    5.390968   5.276883   3.316411   2.410895   2.508950
    22  N    5.461496   5.453633   3.274677   2.741036   2.474494
    23  C    5.853790   5.714947   3.680291   2.141677   1.526344
    24  H    6.677353   6.698182   4.979580   4.829218   3.829399
    25  O    6.578093   6.516906   4.699451   3.947582   3.001189
    26  H    6.936362   6.780717   4.758723   2.460029   2.145303
    27  Cu   4.177560   4.494383   2.249477   4.290446   3.733506
    28  Cl   5.097041   5.486676   3.708274   5.491855   5.337397
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.113765   0.000000
    18  H    3.247878   3.678132   0.000000
    19  H    3.708934   4.126927   1.765879   0.000000
    20  C    1.216331   2.882033   2.751568   2.711193   0.000000
    21  H    3.523601   1.615181   2.659047   3.559177   3.244870
    22  N    2.643365   1.009344   2.712936   3.408457   2.397298
    23  C    2.387811   2.048286   2.164156   2.156201   1.505478
    24  H    2.327465   4.633714   4.090786   3.534668   1.877797
    25  O    2.215531   3.948794   3.432756   2.736003   1.297838
    26  H    3.134413   2.239466   3.050664   2.477677   2.106835
    27  Cu   2.143283   2.499999   3.412615   4.581927   2.841794
    28  Cl   4.390116   3.186300   5.066132   6.351696   4.955796
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.016848   0.000000
    23  C    2.068377   1.467903   0.000000
    24  H    5.109226   4.265073   3.206049   0.000000
    25  O    4.356285   3.564621   2.355892   0.960301   0.000000
    26  H    2.646177   2.113570   1.084129   3.441164   2.523200
    27  Cu   2.542288   2.018671   2.929861   4.437124   4.118803
    28  Cl   3.162015   3.180855   4.587388   6.647010   6.244245
                   26         27         28
    26  H    0.000000
    27  Cu   3.807247   0.000000
    28  Cl   5.242893   2.315631   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.865627   -1.067254    0.861612
      2          6           0        2.596243   -0.435224   -0.301311
      3          6           0        3.602626   -1.360044   -0.967722
      4          1           0        4.101088   -0.828120   -1.769669
      5          1           0        3.112461   -2.234126   -1.383817
      6          1           0        4.349360   -1.686491   -0.255628
      7          7           0        1.596764    0.103615   -1.237841
      8          1           0        3.120533    0.409981    0.138063
      9          1           0        1.368594   -0.593238   -1.944580
     10          1           0        1.999891    0.886803   -1.728309
     11          8           0        2.619482   -1.822742    1.615405
     12          1           0        2.115941   -2.150141    2.364685
     13          8           0        0.699854   -0.855221    1.097595
     14          1           0       -3.126018   -0.308076    2.536447
     15          6           0       -2.799572   -0.892324    1.684299
     16          8           0       -1.335195   -0.721276   -1.292112
     17          1           0       -2.237092    1.919650    0.089055
     18          1           0       -1.799546   -1.265304    1.876029
     19          1           0       -3.474392   -1.730410    1.564752
     20          6           0       -2.427201   -0.825828   -0.766704
     21          1           0       -1.724391    1.368470    1.518093
     22          7           0       -1.869371    1.099468    0.548249
     23          6           0       -2.821260   -0.012437    0.437281
     24          1           0       -3.037698   -2.181478   -1.913711
     25          8           0       -3.338939   -1.658250   -1.166943
     26          1           0       -3.828193    0.354570    0.273795
     27         29           0       -0.083288    0.714783   -0.310213
     28         17           0        0.830746    2.759189    0.278932
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6640555      0.3769253      0.3130842
 Leave Link  202 at Thu Jul  1 09:51:46 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.8375417729 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.88D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    290.752 Ang**2
 GePol: Cavity volume                                =    304.516 Ang**3
 Leave Link  301 at Thu Jul  1 09:51:46 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 09:51:46 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 09:51:47 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05558401832    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  1 09:51:49 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2138.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1609    215.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2138.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.94D-12 for   2118   1926.
 E= -2745.61189985538    
 DIIS: error= 8.53D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.61189985538     IErMin= 1 ErrMin= 8.53D-02
 ErrMax= 8.53D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D+01 BMatP= 1.65D+01
 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.086 Goal=   None    Shift=    0.000
 Gap=     1.050 Goal=   None    Shift=    0.000
 GapD=    0.086 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.63D-01 MaxDP=8.71D+01              OVMax= 9.05D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.04D-02    CP:  1.40D+00
 E= -2746.16621717362     Delta-E=       -0.554317318240 Rises=F Damp=T
 DIIS: error= 5.29D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.16621717362     IErMin= 2 ErrMin= 5.29D-02
 ErrMax= 5.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D+00 BMatP= 1.65D+01
 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01
 Coeff-Com: -0.180D+01 0.280D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.845D+00 0.185D+01
 Gap=     0.389 Goal=   None    Shift=    0.000
 Gap=     0.065 Goal=   None    Shift=    0.000
 RMSDP=8.53D-02 MaxDP=9.07D+00 DE=-5.54D-01 OVMax= 5.72D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.81D-02    CP:  1.19D+00  2.24D+00
 E= -2746.23423159390     Delta-E=       -0.068014420272 Rises=F Damp=F
 DIIS: error= 8.81D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.23423159390     IErMin= 2 ErrMin= 5.29D-02
 ErrMax= 8.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 7.12D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.417D+00 0.129D-01 0.570D+00
 Coeff:      0.417D+00 0.129D-01 0.570D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.102 Goal=   None    Shift=    0.000
 RMSDP=1.38D-01 MaxDP=1.80D+01 DE=-6.80D-02 OVMax= 5.67D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.52D-02    CP:  5.68D-01  5.06D-01  5.47D-01
 E= -2747.53714508941     Delta-E=       -1.302913495516 Rises=F Damp=F
 DIIS: error= 1.91D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53714508941     IErMin= 4 ErrMin= 1.91D-02
 ErrMax= 1.91D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-01 BMatP= 7.12D+00
 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01
 Coeff-Com: -0.568D+00 0.791D+00 0.642D-01 0.712D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.459D+00 0.640D+00 0.520D-01 0.767D+00
 Gap=     0.381 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.54D-02 MaxDP=1.65D+00 DE=-1.30D+00 OVMax= 5.41D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.67D-03    CP:  5.41D-01  7.00D-01  7.26D-01  9.04D-01
 E= -2747.57241719846     Delta-E=       -0.035272109043 Rises=F Damp=F
 DIIS: error= 1.09D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57241719846     IErMin= 5 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-01 BMatP= 5.16D-01
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com: -0.198D+00 0.253D+00-0.637D-02 0.446D+00 0.505D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.247D+00 0.753D+00
 Coeff:     -0.176D+00 0.225D+00-0.567D-02 0.424D+00 0.532D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=6.01D-03 MaxDP=8.38D-01 DE=-3.53D-02 OVMax= 6.66D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  5.48D-01  6.31D-01  6.42D-01  1.06D+00  1.13D+00
 E= -2747.59621683109     Delta-E=       -0.023799632638 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59621683109     IErMin= 6 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-03 BMatP= 1.90D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com: -0.228D-01 0.225D-01-0.404D-02 0.509D-01 0.147D+00 0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.225D-01 0.223D-01-0.399D-02 0.503D-01 0.145D+00 0.809D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.79D-03 MaxDP=3.98D-01 DE=-2.38D-02 OVMax= 2.27D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.77D-04    CP:  5.57D-01  6.65D-01  6.53D-01  1.07D+00  1.26D+00
                    CP:  1.23D+00
 E= -2747.59844859776     Delta-E=       -0.002231766665 Rises=F Damp=F
 DIIS: error= 8.11D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59844859776     IErMin= 7 ErrMin= 8.11D-04
 ErrMax= 8.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-03 BMatP= 6.00D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.11D-03
 Coeff-Com:  0.565D-02-0.668D-02 0.453D-02-0.106D+00-0.109D+00 0.314D+00
 Coeff-Com:  0.897D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.561D-02-0.663D-02 0.449D-02-0.105D+00-0.108D+00 0.311D+00
 Coeff:      0.897D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.89D-03 MaxDP=2.40D-01 DE=-2.23D-03 OVMax= 2.32D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.62D-04    CP:  5.61D-01  6.91D-01  6.66D-01  1.06D+00  1.28D+00
                    CP:  1.33D+00  1.58D+00
 E= -2747.59945457005     Delta-E=       -0.001005972293 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59945457005     IErMin= 8 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.47D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.164D-02 0.326D-02 0.356D-02-0.212D-01-0.370D-01-0.729D-01
 Coeff-Com:  0.208D+00 0.918D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.164D-02 0.325D-02 0.355D-02-0.211D-01-0.369D-01-0.728D-01
 Coeff:      0.207D+00 0.919D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.74D-04 MaxDP=9.76D-02 DE=-1.01D-03 OVMax= 1.19D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.32D-04    CP:  5.61D-01  6.97D-01  6.72D-01  1.05D+00  1.24D+00
                    CP:  1.29D+00  1.80D+00  1.38D+00
 E= -2747.59962020638     Delta-E=       -0.000165636332 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59962020638     IErMin= 9 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-05 BMatP= 2.69D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.199D-02 0.274D-02 0.131D-02 0.121D-01 0.918D-02-0.858D-01
 Coeff-Com: -0.969D-01 0.335D+00 0.824D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.199D-02 0.273D-02 0.131D-02 0.121D-01 0.917D-02-0.857D-01
 Coeff:     -0.968D-01 0.335D+00 0.825D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.44D-04 MaxDP=5.65D-02 DE=-1.66D-04 OVMax= 5.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.11D-05    CP:  5.61D-01  6.98D-01  6.76D-01  1.04D+00  1.20D+00
                    CP:  1.23D+00  1.88D+00  1.59D+00  1.57D+00
 E= -2747.59967438522     Delta-E=       -0.000054178839 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59967438522     IErMin=10 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 8.68D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.213D-03 0.296D-04-0.245D-04 0.524D-02 0.949D-02-0.206D-02
 Coeff-Com: -0.657D-01-0.118D+00 0.161D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.212D-03 0.295D-04-0.244D-04 0.523D-02 0.948D-02-0.205D-02
 Coeff:     -0.656D-01-0.118D+00 0.161D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.67D-04 MaxDP=5.58D-02 DE=-5.42D-05 OVMax= 3.65D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.49D-05    CP:  5.60D-01  6.98D-01  6.79D-01  1.03D+00  1.17D+00
                    CP:  1.17D+00  1.93D+00  1.75D+00  1.97D+00  1.93D+00
 E= -2747.59970556741     Delta-E=       -0.000031182188 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59970556741     IErMin=11 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 2.55D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.605D-04 0.325D-04-0.349D-03-0.224D-02-0.431D-03 0.251D-01
 Coeff-Com:  0.148D-01-0.113D+00-0.215D+00 0.155D+00 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.604D-04 0.324D-04-0.349D-03-0.224D-02-0.431D-03 0.251D-01
 Coeff:      0.148D-01-0.113D+00-0.215D+00 0.155D+00 0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=4.43D-02 DE=-3.12D-05 OVMax= 2.58D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.43D-05    CP:  5.59D-01  6.97D-01  6.80D-01  1.02D+00  1.15D+00
                    CP:  1.12D+00  1.92D+00  1.83D+00  2.24D+00  2.73D+00
                    CP:  1.82D+00
 E= -2747.59973078832     Delta-E=       -0.000025220906 Rises=F Damp=F
 DIIS: error= 8.19D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59973078832     IErMin=12 ErrMin= 8.19D-05
 ErrMax= 8.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03 0.520D-04-0.159D-03-0.345D-02-0.815D-02 0.168D-02
 Coeff-Com:  0.538D-01 0.103D+00-0.114D+00-0.814D+00-0.466D-01 0.183D+01
 Coeff:      0.113D-03 0.520D-04-0.159D-03-0.345D-02-0.815D-02 0.168D-02
 Coeff:      0.538D-01 0.103D+00-0.114D+00-0.814D+00-0.466D-01 0.183D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.21D-04 MaxDP=6.03D-02 DE=-2.52D-05 OVMax= 4.45D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.23D-05    CP:  5.57D-01  6.94D-01  6.81D-01  1.02D+00  1.13D+00
                    CP:  1.07D+00  1.91D+00  1.90D+00  2.48D+00  3.00D+00
                    CP:  3.00D+00  2.81D+00
 E= -2747.59976481273     Delta-E=       -0.000034024416 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59976481273     IErMin=13 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 7.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-03-0.219D-03 0.125D-03 0.266D-03-0.497D-02-0.184D-01
 Coeff-Com:  0.246D-01 0.149D+00 0.952D-01-0.635D+00-0.912D+00 0.109D+01
 Coeff-Com:  0.121D+01
 Coeff:      0.284D-03-0.219D-03 0.125D-03 0.266D-03-0.497D-02-0.184D-01
 Coeff:      0.246D-01 0.149D+00 0.952D-01-0.635D+00-0.912D+00 0.109D+01
 Coeff:      0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.60D-04 MaxDP=6.02D-02 DE=-3.40D-05 OVMax= 4.92D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  5.55D-01  6.90D-01  6.83D-01  1.02D+00  1.11D+00
                    CP:  1.01D+00  1.88D+00  1.95D+00  2.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00
 E= -2747.59978752654     Delta-E=       -0.000022713806 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59978752654     IErMin=14 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 4.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03 0.102D-03 0.932D-04 0.199D-02 0.322D-02-0.721D-02
 Coeff-Com: -0.235D-01-0.160D-01 0.103D+00 0.253D+00-0.361D+00-0.706D+00
 Coeff-Com:  0.590D+00 0.116D+01
 Coeff:     -0.101D-03 0.102D-03 0.932D-04 0.199D-02 0.322D-02-0.721D-02
 Coeff:     -0.235D-01-0.160D-01 0.103D+00 0.253D+00-0.361D+00-0.706D+00
 Coeff:      0.590D+00 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=4.25D-02 DE=-2.27D-05 OVMax= 3.77D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.83D-05    CP:  5.54D-01  6.88D-01  6.84D-01  1.01D+00  1.10D+00
                    CP:  9.83D-01  1.87D+00  2.00D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2747.59979482521     Delta-E=       -0.000007298674 Rises=F Damp=F
 DIIS: error= 8.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59979482521     IErMin=15 ErrMin= 8.52D-06
 ErrMax= 8.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.135D-03 0.276D-04 0.480D-03 0.206D-02 0.222D-02
 Coeff-Com: -0.114D-01-0.347D-01 0.396D-02 0.191D+00 0.104D+00-0.386D+00
 Coeff-Com: -0.114D+00 0.253D+00 0.989D+00
 Coeff:     -0.140D-03 0.135D-03 0.276D-04 0.480D-03 0.206D-02 0.222D-02
 Coeff:     -0.114D-01-0.347D-01 0.396D-02 0.191D+00 0.104D+00-0.386D+00
 Coeff:     -0.114D+00 0.253D+00 0.989D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.00D-05 MaxDP=6.16D-03 DE=-7.30D-06 OVMax= 9.56D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.78D-06    CP:  5.53D-01  6.87D-01  6.84D-01  1.01D+00  1.09D+00
                    CP:  9.79D-01  1.87D+00  2.01D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.35D+00
 E= -2747.59979532252     Delta-E=       -0.000000497304 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59979532252     IErMin=16 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 2.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-05 0.190D-05-0.820D-05-0.142D-03-0.181D-04 0.103D-02
 Coeff-Com:  0.680D-03-0.197D-02-0.937D-02-0.575D-03 0.555D-01 0.342D-01
 Coeff-Com: -0.971D-01-0.122D+00 0.163D+00 0.977D+00
 Coeff:     -0.691D-05 0.190D-05-0.820D-05-0.142D-03-0.181D-04 0.103D-02
 Coeff:      0.680D-03-0.197D-02-0.937D-02-0.575D-03 0.555D-01 0.342D-01
 Coeff:     -0.971D-01-0.122D+00 0.163D+00 0.977D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=1.79D-03 DE=-4.97D-07 OVMax= 2.33D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.45D-06    CP:  5.53D-01  6.87D-01  6.84D-01  1.01D+00  1.09D+00
                    CP:  9.80D-01  1.87D+00  2.01D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.42D+00
                    CP:  1.51D+00
 E= -2747.59979537818     Delta-E=       -0.000000055660 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59979537818     IErMin=17 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 3.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.154D-04-0.139D-04-0.119D-03-0.369D-03-0.982D-04
 Coeff-Com:  0.219D-02 0.544D-02-0.243D-02-0.316D-01-0.479D-02 0.742D-01
 Coeff-Com: -0.736D-02-0.750D-01-0.130D+00 0.297D+00 0.874D+00
 Coeff:      0.193D-04-0.154D-04-0.139D-04-0.119D-03-0.369D-03-0.982D-04
 Coeff:      0.219D-02 0.544D-02-0.243D-02-0.316D-01-0.479D-02 0.742D-01
 Coeff:     -0.736D-02-0.750D-01-0.130D+00 0.297D+00 0.874D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=6.10D-04 DE=-5.57D-08 OVMax= 9.97D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  5.53D-01  6.87D-01  6.84D-01  1.01D+00  1.09D+00
                    CP:  9.80D-01  1.87D+00  2.01D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.44D+00
                    CP:  1.64D+00  1.30D+00
 E= -2747.59979540335     Delta-E=       -0.000000025178 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59979540335     IErMin=18 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-05-0.403D-05 0.187D-05 0.543D-04-0.155D-04-0.234D-03
 Coeff-Com: -0.967D-04-0.518D-05 0.193D-02 0.121D-02-0.131D-01-0.154D-01
 Coeff-Com:  0.286D-01 0.436D-01-0.457D-01-0.352D+00-0.693D-02 0.136D+01
 Coeff:      0.540D-05-0.403D-05 0.187D-05 0.543D-04-0.155D-04-0.234D-03
 Coeff:     -0.967D-04-0.518D-05 0.193D-02 0.121D-02-0.131D-01-0.154D-01
 Coeff:      0.286D-01 0.436D-01-0.457D-01-0.352D+00-0.693D-02 0.136D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=1.99D-04 DE=-2.52D-08 OVMax= 1.26D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.60D-07    CP:  5.53D-01  6.87D-01  6.84D-01  1.01D+00  1.09D+00
                    CP:  9.80D-01  1.87D+00  2.01D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.45D+00
                    CP:  1.64D+00  1.39D+00  1.45D+00
 E= -2747.59979543021     Delta-E=       -0.000000026859 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59979543021     IErMin=19 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-05-0.191D-05 0.124D-04 0.488D-04 0.170D-03 0.574D-04
 Coeff-Com: -0.109D-02-0.286D-02 0.680D-03 0.151D-01 0.139D-02-0.381D-01
 Coeff-Com:  0.951D-02 0.430D-01 0.610D-01-0.243D+00-0.535D+00 0.259D+00
 Coeff-Com:  0.143D+01
 Coeff:     -0.330D-05-0.191D-05 0.124D-04 0.488D-04 0.170D-03 0.574D-04
 Coeff:     -0.109D-02-0.286D-02 0.680D-03 0.151D-01 0.139D-02-0.381D-01
 Coeff:      0.951D-02 0.430D-01 0.610D-01-0.243D+00-0.535D+00 0.259D+00
 Coeff:      0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=1.67D-04 DE=-2.69D-08 OVMax= 1.63D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  5.53D-01  6.87D-01  6.84D-01  1.01D+00  1.09D+00
                    CP:  9.80D-01  1.87D+00  2.01D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.46D+00
                    CP:  1.61D+00  1.41D+00  1.89D+00  1.95D+00
 E= -2747.59979545565     Delta-E=       -0.000000025436 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979545565     IErMin=20 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 7.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.234D-04 0.263D-05-0.157D-04 0.669D-04 0.376D-04
 Coeff-Com: -0.234D-03 0.460D-03 0.216D-04-0.795D-03 0.340D-02 0.101D-01
 Coeff-Com: -0.122D-01-0.277D-01 0.238D-01 0.222D+00-0.496D-01-0.100D+01
 Coeff-Com:  0.135D+00 0.170D+01
 Coeff:     -0.192D-04 0.234D-04 0.263D-05-0.157D-04 0.669D-04 0.376D-04
 Coeff:     -0.234D-03 0.460D-03 0.216D-04-0.795D-03 0.340D-02 0.101D-01
 Coeff:     -0.122D-01-0.277D-01 0.238D-01 0.222D+00-0.496D-01-0.100D+01
 Coeff:      0.135D+00 0.170D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=2.03D-04 DE=-2.54D-08 OVMax= 2.08D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59979547434     Delta-E=       -0.000000018696 Rises=F Damp=F
 DIIS: error= 6.62D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979547434     IErMin=20 ErrMin= 6.62D-07
 ErrMax= 6.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-05-0.470D-05 0.303D-05-0.181D-04-0.116D-03 0.940D-04
 Coeff-Com:  0.967D-03 0.107D-02-0.231D-02-0.211D-02 0.690D-02-0.266D-02
 Coeff-Com: -0.106D-01-0.891D-02 0.105D+00 0.155D+00-0.208D+00-0.521D+00
 Coeff-Com:  0.196D+00 0.129D+01
 Coeff:      0.146D-05-0.470D-05 0.303D-05-0.181D-04-0.116D-03 0.940D-04
 Coeff:      0.967D-03 0.107D-02-0.231D-02-0.211D-02 0.690D-02-0.266D-02
 Coeff:     -0.106D-01-0.891D-02 0.105D+00 0.155D+00-0.208D+00-0.521D+00
 Coeff:      0.196D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.40D-04 DE=-1.87D-08 OVMax= 1.20D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.00D+00
 E= -2747.59979547906     Delta-E=       -0.000000004715 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979547906     IErMin=20 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05 0.828D-05-0.174D-05 0.307D-04 0.229D-04-0.512D-03
 Coeff-Com: -0.203D-03 0.181D-02 0.106D-02-0.518D-02 0.417D-03 0.764D-02
 Coeff-Com:  0.155D-02-0.432D-01 0.100D-01 0.208D+00-0.490D-01-0.390D+00
 Coeff-Com:  0.712D-01 0.119D+01
 Coeff:     -0.232D-05 0.828D-05-0.174D-05 0.307D-04 0.229D-04-0.512D-03
 Coeff:     -0.203D-03 0.181D-02 0.106D-02-0.518D-02 0.417D-03 0.764D-02
 Coeff:      0.155D-02-0.432D-01 0.100D-01 0.208D+00-0.490D-01-0.390D+00
 Coeff:      0.712D-01 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=8.68D-05 DE=-4.71D-09 OVMax= 4.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.05D-07    CP:  1.00D+00  1.38D+00
 E= -2747.59979547978     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979547978     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-05-0.131D-04 0.632D-04 0.841D-04-0.389D-03-0.751D-03
 Coeff-Com:  0.236D-03 0.149D-02-0.124D-02 0.140D-03 0.355D-02-0.242D-03
 Coeff-Com: -0.427D-01-0.272D-01 0.145D+00 0.129D+00-0.222D+00-0.411D+00
 Coeff-Com:  0.503D+00 0.923D+00
 Coeff:     -0.534D-05-0.131D-04 0.632D-04 0.841D-04-0.389D-03-0.751D-03
 Coeff:      0.236D-03 0.149D-02-0.124D-02 0.140D-03 0.355D-02-0.242D-03
 Coeff:     -0.427D-01-0.272D-01 0.145D+00 0.129D+00-0.222D+00-0.411D+00
 Coeff:      0.503D+00 0.923D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=5.18D-05 DE=-7.19D-10 OVMax= 2.01D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  1.52D+00  1.74D+00
 E= -2747.59979547994     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979547994     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-05-0.174D-04-0.470D-04 0.222D-03 0.299D-03-0.339D-03
 Coeff-Com: -0.945D-03 0.146D-02 0.202D-03-0.274D-02-0.885D-03 0.216D-01
 Coeff-Com:  0.587D-02-0.845D-01-0.290D-01 0.153D+00 0.105D+00-0.439D+00
 Coeff-Com: -0.303D+00 0.157D+01
 Coeff:      0.609D-05-0.174D-04-0.470D-04 0.222D-03 0.299D-03-0.339D-03
 Coeff:     -0.945D-03 0.146D-02 0.202D-03-0.274D-02-0.885D-03 0.216D-01
 Coeff:      0.587D-02-0.845D-01-0.290D-01 0.153D+00 0.105D+00-0.439D+00
 Coeff:     -0.303D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=4.06D-05 DE=-1.58D-10 OVMax= 1.04D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.53D+00  2.10D+00  1.46D+00
 E= -2747.59979548005     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 8.47D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979548005     IErMin=20 ErrMin= 8.47D-08
 ErrMax= 8.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04-0.104D-05 0.112D-03 0.131D-03-0.232D-03-0.296D-03
 Coeff-Com:  0.573D-03-0.563D-04-0.982D-03-0.953D-04 0.911D-02 0.432D-02
 Coeff-Com: -0.313D-01-0.212D-01 0.499D-01 0.718D-01-0.122D+00-0.167D+00
 Coeff-Com:  0.104D+00 0.110D+01
 Coeff:     -0.130D-04-0.104D-05 0.112D-03 0.131D-03-0.232D-03-0.296D-03
 Coeff:      0.573D-03-0.563D-04-0.982D-03-0.953D-04 0.911D-02 0.432D-02
 Coeff:     -0.313D-01-0.212D-01 0.499D-01 0.718D-01-0.122D+00-0.167D+00
 Coeff:      0.104D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=5.73D-06 DE=-1.17D-10 OVMax= 4.23D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.14D-08    CP:  1.00D+00  1.53D+00  2.19D+00  1.50D+00  1.17D+00
 E= -2747.59979548008     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 7.60D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979548008     IErMin=20 ErrMin= 7.60D-08
 ErrMax= 7.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.697D-04-0.418D-04 0.230D-03 0.378D-03-0.630D-03
 Coeff-Com: -0.335D-03 0.653D-03 0.951D-03-0.213D-02 0.592D-03 0.113D-01
 Coeff-Com: -0.265D-02-0.296D-01 0.350D-02 0.113D+00 0.423D-01-0.612D+00
 Coeff-Com:  0.251D+00 0.122D+01
 Coeff:      0.191D-05-0.697D-04-0.418D-04 0.230D-03 0.378D-03-0.630D-03
 Coeff:     -0.335D-03 0.653D-03 0.951D-03-0.213D-02 0.592D-03 0.113D-01
 Coeff:     -0.265D-02-0.296D-01 0.350D-02 0.113D+00 0.423D-01-0.612D+00
 Coeff:      0.251D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.74D-08 MaxDP=1.06D-05 DE=-2.18D-11 OVMax= 4.42D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  1.52D+00  2.16D+00  1.57D+00  1.44D+00
                    CP:  1.77D+00
 E= -2747.59979548005     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59979548008     IErMin=20 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 7.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04-0.449D-04 0.100D-03-0.543D-04-0.344D-03 0.319D-03
 Coeff-Com:  0.911D-03-0.165D-03-0.834D-02-0.538D-02 0.262D-01 0.225D-01
 Coeff-Com: -0.399D-01-0.655D-01 0.899D-01 0.144D+00-0.228D-01-0.990D+00
 Coeff-Com: -0.113D+00 0.196D+01
 Coeff:     -0.402D-04-0.449D-04 0.100D-03-0.543D-04-0.344D-03 0.319D-03
 Coeff:      0.911D-03-0.165D-03-0.834D-02-0.538D-02 0.262D-01 0.225D-01
 Coeff:     -0.399D-01-0.655D-01 0.899D-01 0.144D+00-0.228D-01-0.990D+00
 Coeff:     -0.113D+00 0.196D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=9.80D-06 DE= 2.55D-11 OVMax= 6.46D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.00D+00  1.51D+00  2.21D+00  1.63D+00  1.79D+00
                    CP:  2.97D+00  2.10D+00
 E= -2747.59979548017     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59979548017     IErMin=20 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 4.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-05 0.189D-04-0.248D-03-0.671D-04 0.413D-03 0.429D-03
 Coeff-Com: -0.595D-03-0.381D-02-0.239D-02 0.961D-02 0.865D-02-0.775D-02
 Coeff-Com: -0.239D-01-0.645D-02 0.324D-01 0.239D+00-0.454D+00-0.635D+00
 Coeff-Com:  0.658D+00 0.119D+01
 Coeff:      0.559D-05 0.189D-04-0.248D-03-0.671D-04 0.413D-03 0.429D-03
 Coeff:     -0.595D-03-0.381D-02-0.239D-02 0.961D-02 0.865D-02-0.775D-02
 Coeff:     -0.239D-01-0.645D-02 0.324D-01 0.239D+00-0.454D+00-0.635D+00
 Coeff:      0.658D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=6.23D-06 DE=-1.21D-10 OVMax= 4.50D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.31D-08    CP:  1.00D+00  1.51D+00  2.29D+00  1.70D+00  1.96D+00
                    CP:  3.00D+00  2.64D+00  1.54D+00
 E= -2747.59979548010     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59979548017     IErMin=20 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.102D-04 0.864D-04-0.320D-04-0.202D-03-0.125D-03
 Coeff-Com:  0.171D-02 0.935D-03-0.580D-02-0.447D-02 0.107D-01 0.158D-01
 Coeff-Com: -0.365D-01-0.444D-01 0.799D-01 0.295D+00-0.117D+00-0.686D+00
 Coeff-Com:  0.279D+00 0.121D+01
 Coeff:      0.409D-05-0.102D-04 0.864D-04-0.320D-04-0.202D-03-0.125D-03
 Coeff:      0.171D-02 0.935D-03-0.580D-02-0.447D-02 0.107D-01 0.158D-01
 Coeff:     -0.365D-01-0.444D-01 0.799D-01 0.295D+00-0.117D+00-0.686D+00
 Coeff:      0.279D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.95D-08 MaxDP=6.56D-06 DE= 7.55D-11 OVMax= 2.42D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.50D+00  2.34D+00  1.84D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  1.24D+00
 E= -2747.59979548013     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 5.03D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59979548017     IErMin=20 ErrMin= 5.03D-09
 ErrMax= 5.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 5.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-04-0.165D-04-0.754D-04-0.412D-04 0.216D-03 0.849D-03
 Coeff-Com:  0.399D-06-0.305D-02-0.145D-02 0.361D-02 0.702D-02-0.371D-02
 Coeff-Com: -0.143D-01-0.498D-01 0.163D+00 0.122D+00-0.305D+00-0.172D+00
 Coeff-Com:  0.355D+00 0.898D+00
 Coeff:      0.469D-04-0.165D-04-0.754D-04-0.412D-04 0.216D-03 0.849D-03
 Coeff:      0.399D-06-0.305D-02-0.145D-02 0.361D-02 0.702D-02-0.371D-02
 Coeff:     -0.143D-01-0.498D-01 0.163D+00 0.122D+00-0.305D+00-0.172D+00
 Coeff:      0.355D+00 0.898D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.91D-06 DE=-3.73D-11 OVMax= 4.80D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.59D-09    CP:  1.00D+00  1.51D+00  2.37D+00  1.85D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00  1.30D+00  1.08D+00
 E= -2747.59979548016     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.15D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59979548017     IErMin=20 ErrMin= 2.15D-09
 ErrMax= 2.15D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 1.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-04 0.519D-05 0.487D-04 0.872D-04-0.338D-03-0.662D-03
 Coeff-Com:  0.615D-03 0.198D-02-0.113D-02-0.426D-02 0.496D-02 0.779D-02
 Coeff-Com: -0.176D-01-0.151D-01 0.458D-01 0.319D-01-0.110D+00-0.756D-01
 Coeff-Com:  0.371D+00 0.761D+00
 Coeff:     -0.201D-04 0.519D-05 0.487D-04 0.872D-04-0.338D-03-0.662D-03
 Coeff:      0.615D-03 0.198D-02-0.113D-02-0.426D-02 0.496D-02 0.779D-02
 Coeff:     -0.176D-01-0.151D-01 0.458D-01 0.319D-01-0.110D+00-0.756D-01
 Coeff:      0.371D+00 0.761D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.39D-09 MaxDP=1.10D-06 DE=-3.18D-11 OVMax= 1.40D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.54D-09    CP:  1.00D+00  1.51D+00  2.38D+00  1.85D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  2.16D+00  1.32D+00  1.12D+00
                    CP:  1.47D+00
 E= -2747.59979548015     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 7.04D-10 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59979548017     IErMin=20 ErrMin= 7.04D-10
 ErrMax= 7.04D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 2.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-06 0.136D-04 0.653D-05-0.257D-03-0.210D-03 0.880D-03
 Coeff-Com:  0.911D-03-0.147D-02-0.276D-02 0.420D-02 0.599D-02-0.596D-02
 Coeff-Com: -0.307D-01 0.455D-02 0.645D-01-0.167D-01-0.949D-01-0.514D-01
 Coeff-Com:  0.259D+00 0.864D+00
 Coeff:      0.453D-06 0.136D-04 0.653D-05-0.257D-03-0.210D-03 0.880D-03
 Coeff:      0.911D-03-0.147D-02-0.276D-02 0.420D-02 0.599D-02-0.596D-02
 Coeff:     -0.307D-01 0.455D-02 0.645D-01-0.167D-01-0.949D-01-0.514D-01
 Coeff:      0.259D+00 0.864D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.64D-09 MaxDP=8.03D-07 DE= 1.64D-11 OVMax= 6.76D-08

 Error on total polarization charges =  0.01419
 SCF Done:  E(UBHandHLYP) =  -2747.59979548     A.U. after   32 cycles
            NFock= 32  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739242727230D+03 PE=-9.662742210427D+03 EE= 2.598062145944D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Jul  1 09:56:37 2021, MaxMem=  4294967296 cpu:      4584.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17334628D+03


 **** Warning!!: The largest beta MO coefficient is  0.16830015D+03

 Leave Link  801 at Thu Jul  1 09:56:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 09:56:39 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 09:56:40 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:01:09 2021, MaxMem=  4294967296 cpu:      4269.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+01 5.27D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-03 4.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-05 5.50D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-07 3.34D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-09 4.21D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-11 3.07D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.34D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.18D-15 6.15D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.77D-14 1.65D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.42D-15
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:19:22 2021, MaxMem=  4294967296 cpu:     17428.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42266-102.75023 -39.82394 -34.89289 -34.87672
 Alpha  occ. eigenvalues --  -34.85332 -19.79826 -19.78995 -19.75753 -19.74437
 Alpha  occ. eigenvalues --  -14.88086 -14.87909 -10.79084 -10.78258 -10.67950
 Alpha  occ. eigenvalues --  -10.67753 -10.60978 -10.60433  -9.82783  -7.47865
 Alpha  occ. eigenvalues --   -7.47537  -7.47523  -4.80538  -3.26489  -3.23266
 Alpha  occ. eigenvalues --   -3.18565  -1.31988  -1.31069  -1.22294  -1.21267
 Alpha  occ. eigenvalues --   -1.08921  -1.08636  -0.91343  -0.90665  -0.86723
 Alpha  occ. eigenvalues --   -0.81222  -0.80386  -0.73714  -0.73454  -0.66731
 Alpha  occ. eigenvalues --   -0.65613  -0.64749  -0.63953  -0.63170  -0.62571
 Alpha  occ. eigenvalues --   -0.59614  -0.58868  -0.58249  -0.57759  -0.56328
 Alpha  occ. eigenvalues --   -0.55717  -0.54241  -0.53991  -0.53693  -0.52731
 Alpha  occ. eigenvalues --   -0.51909  -0.50651  -0.48912  -0.47994  -0.47683
 Alpha  occ. eigenvalues --   -0.46458  -0.45385  -0.44542  -0.43810  -0.42818
 Alpha  occ. eigenvalues --   -0.42594  -0.41179  -0.39692  -0.34704  -0.34496
 Alpha  occ. eigenvalues --   -0.34350
 Alpha virt. eigenvalues --   -0.00538   0.00517   0.01305   0.01704   0.02012
 Alpha virt. eigenvalues --    0.02632   0.03581   0.03923   0.04116   0.04907
 Alpha virt. eigenvalues --    0.05180   0.05780   0.06014   0.06477   0.07364
 Alpha virt. eigenvalues --    0.07580   0.07977   0.08777   0.09208   0.09473
 Alpha virt. eigenvalues --    0.10411   0.10926   0.11330   0.11912   0.12127
 Alpha virt. eigenvalues --    0.12537   0.12674   0.13363   0.13859   0.14339
 Alpha virt. eigenvalues --    0.14623   0.15054   0.15652   0.15763   0.16270
 Alpha virt. eigenvalues --    0.16494   0.16811   0.17080   0.17228   0.17639
 Alpha virt. eigenvalues --    0.18223   0.18302   0.18575   0.19106   0.19788
 Alpha virt. eigenvalues --    0.19972   0.20393   0.20770   0.21501   0.21876
 Alpha virt. eigenvalues --    0.22373   0.23072   0.23548   0.24106   0.24405
 Alpha virt. eigenvalues --    0.25307   0.25417   0.25976   0.26322   0.27176
 Alpha virt. eigenvalues --    0.27553   0.28317   0.28482   0.28790   0.29197
 Alpha virt. eigenvalues --    0.29795   0.30614   0.30864   0.30948   0.32192
 Alpha virt. eigenvalues --    0.32315   0.33285   0.33472   0.33670   0.34673
 Alpha virt. eigenvalues --    0.35200   0.35798   0.36002   0.36785   0.37601
 Alpha virt. eigenvalues --    0.38836   0.38996   0.39898   0.40996   0.41391
 Alpha virt. eigenvalues --    0.41665   0.42253   0.42622   0.42802   0.43896
 Alpha virt. eigenvalues --    0.44577   0.44967   0.46551   0.46964   0.47732
 Alpha virt. eigenvalues --    0.49292   0.50330   0.51907   0.52961   0.54356
 Alpha virt. eigenvalues --    0.54565   0.56687   0.58455   0.59996   0.60230
 Alpha virt. eigenvalues --    0.63606   0.65529   0.72086   0.74458   0.75861
 Alpha virt. eigenvalues --    0.76450   0.77246   0.78020   0.79216   0.80954
 Alpha virt. eigenvalues --    0.81964   0.82825   0.83630   0.85041   0.85145
 Alpha virt. eigenvalues --    0.86398   0.87142   0.88567   0.88882   0.90212
 Alpha virt. eigenvalues --    0.90911   0.92685   0.94606   0.98119   0.99734
 Alpha virt. eigenvalues --    1.00249   1.03355   1.03733   1.04679   1.05487
 Alpha virt. eigenvalues --    1.06223   1.06611   1.07936   1.08627   1.09984
 Alpha virt. eigenvalues --    1.11282   1.11675   1.12314   1.13365   1.13765
 Alpha virt. eigenvalues --    1.16662   1.17646   1.17933   1.20323   1.21205
 Alpha virt. eigenvalues --    1.22822   1.23702   1.23973   1.25759   1.26249
 Alpha virt. eigenvalues --    1.27341   1.28837   1.29151   1.29895   1.32577
 Alpha virt. eigenvalues --    1.34267   1.34587   1.37144   1.38872   1.39930
 Alpha virt. eigenvalues --    1.41645   1.43481   1.44077   1.46552   1.46817
 Alpha virt. eigenvalues --    1.47172   1.49037   1.50884   1.52064   1.54369
 Alpha virt. eigenvalues --    1.57538   1.60610   1.61198   1.63082   1.64810
 Alpha virt. eigenvalues --    1.67176   1.67984   1.70050   1.71482   1.72030
 Alpha virt. eigenvalues --    1.74199   1.79563   1.80163   1.81842   1.82522
 Alpha virt. eigenvalues --    1.84618   1.86939   1.88081   1.91061   1.91621
 Alpha virt. eigenvalues --    1.93974   1.95110   1.98675   1.99354   2.00126
 Alpha virt. eigenvalues --    2.00486   2.02059   2.03712   2.05042   2.07128
 Alpha virt. eigenvalues --    2.08451   2.10201   2.13904   2.14564   2.15489
 Alpha virt. eigenvalues --    2.15984   2.17566   2.18184   2.20727   2.22833
 Alpha virt. eigenvalues --    2.25045   2.25622   2.25668   2.26694   2.28388
 Alpha virt. eigenvalues --    2.30001   2.35301   2.36026   2.38680   2.39862
 Alpha virt. eigenvalues --    2.41778   2.42143   2.42572   2.43367   2.45068
 Alpha virt. eigenvalues --    2.45520   2.49008   2.49289   2.49634   2.50972
 Alpha virt. eigenvalues --    2.51071   2.53702   2.54102   2.56632   2.58809
 Alpha virt. eigenvalues --    2.59254   2.62220   2.62615   2.63388   2.63963
 Alpha virt. eigenvalues --    2.64946   2.67335   2.68612   2.68856   2.73165
 Alpha virt. eigenvalues --    2.73706   2.74954   2.78726   2.79952   2.80485
 Alpha virt. eigenvalues --    2.82029   2.82758   2.83261   2.85759   2.86167
 Alpha virt. eigenvalues --    2.87249   2.88790   2.90600   2.91677   2.93865
 Alpha virt. eigenvalues --    2.99000   2.99439   3.01760   3.01770   3.03538
 Alpha virt. eigenvalues --    3.04754   3.06860   3.07165   3.11644   3.12818
 Alpha virt. eigenvalues --    3.18223   3.19318   3.24797   3.26922   3.36648
 Alpha virt. eigenvalues --    3.38790   3.41305   3.42590   3.49235   3.50472
 Alpha virt. eigenvalues --    3.53240   3.54562   3.61340   3.61779   3.62358
 Alpha virt. eigenvalues --    3.64220   3.66936   3.68122   3.69616   3.72869
 Alpha virt. eigenvalues --    4.02247   4.09836   4.18517   4.47659   4.52045
 Alpha virt. eigenvalues --    4.55305   4.60303   4.61966   4.66265   4.70064
 Alpha virt. eigenvalues --    4.73476   4.81970   4.90245   4.91740   4.93721
 Alpha virt. eigenvalues --    5.01822  40.61054
  Beta  occ. eigenvalues -- -325.42224-102.74944 -39.79553 -34.85360 -34.84883
  Beta  occ. eigenvalues --  -34.84445 -19.79822 -19.78995 -19.75616 -19.74420
  Beta  occ. eigenvalues --  -14.87890 -14.87708 -10.79086 -10.78256 -10.67953
  Beta  occ. eigenvalues --  -10.67760 -10.60978 -10.60427  -9.82706  -7.47601
  Beta  occ. eigenvalues --   -7.47491  -7.47479  -4.74095  -3.16244  -3.15503
  Beta  occ. eigenvalues --   -3.14785  -1.31904  -1.31059  -1.22100  -1.21242
  Beta  occ. eigenvalues --   -1.08570  -1.08301  -0.91245  -0.90561  -0.86104
  Beta  occ. eigenvalues --   -0.81200  -0.80364  -0.73584  -0.73410  -0.66179
  Beta  occ. eigenvalues --   -0.64879  -0.64555  -0.63283  -0.62927  -0.60061
  Beta  occ. eigenvalues --   -0.58536  -0.58055  -0.57674  -0.55884  -0.54504
  Beta  occ. eigenvalues --   -0.53209  -0.52286  -0.51939  -0.51394  -0.50721
  Beta  occ. eigenvalues --   -0.50120  -0.48697  -0.48176  -0.47284  -0.46624
  Beta  occ. eigenvalues --   -0.45342  -0.44583  -0.43839  -0.43431  -0.42103
  Beta  occ. eigenvalues --   -0.41438  -0.39674  -0.37266  -0.34258  -0.34113
  Beta virt. eigenvalues --   -0.04447  -0.00469   0.00532   0.01352   0.01718
  Beta virt. eigenvalues --    0.02025   0.02638   0.03610   0.03932   0.04136
  Beta virt. eigenvalues --    0.04926   0.05218   0.05822   0.06037   0.06487
  Beta virt. eigenvalues --    0.07372   0.07605   0.08047   0.08802   0.09296
  Beta virt. eigenvalues --    0.09507   0.10433   0.10939   0.11349   0.11927
  Beta virt. eigenvalues --    0.12160   0.12563   0.12703   0.13390   0.13886
  Beta virt. eigenvalues --    0.14412   0.14674   0.15090   0.15681   0.15806
  Beta virt. eigenvalues --    0.16300   0.16581   0.16886   0.17100   0.17255
  Beta virt. eigenvalues --    0.17649   0.18250   0.18381   0.18597   0.19123
  Beta virt. eigenvalues --    0.19839   0.20020   0.20413   0.20809   0.21595
  Beta virt. eigenvalues --    0.21901   0.22444   0.23115   0.23635   0.24166
  Beta virt. eigenvalues --    0.24467   0.25361   0.25464   0.26049   0.26363
  Beta virt. eigenvalues --    0.27250   0.27649   0.28364   0.28554   0.28846
  Beta virt. eigenvalues --    0.29307   0.29839   0.30661   0.30894   0.30986
  Beta virt. eigenvalues --    0.32247   0.32374   0.33309   0.33521   0.33697
  Beta virt. eigenvalues --    0.34713   0.35221   0.35829   0.36054   0.36876
  Beta virt. eigenvalues --    0.37655   0.38871   0.39091   0.40013   0.41111
  Beta virt. eigenvalues --    0.41475   0.41753   0.42296   0.42693   0.42872
  Beta virt. eigenvalues --    0.43939   0.44622   0.44990   0.46572   0.47086
  Beta virt. eigenvalues --    0.47809   0.49376   0.50381   0.52037   0.53061
  Beta virt. eigenvalues --    0.54452   0.54683   0.56795   0.58558   0.60176
  Beta virt. eigenvalues --    0.60364   0.63852   0.65963   0.72329   0.74497
  Beta virt. eigenvalues --    0.75999   0.76561   0.77351   0.78126   0.79278
  Beta virt. eigenvalues --    0.81010   0.82046   0.82883   0.83663   0.85091
  Beta virt. eigenvalues --    0.85240   0.86464   0.87172   0.88619   0.89246
  Beta virt. eigenvalues --    0.90424   0.91144   0.92777   0.94676   0.98230
  Beta virt. eigenvalues --    0.99885   1.00418   1.03468   1.03892   1.04876
  Beta virt. eigenvalues --    1.05664   1.06403   1.06948   1.08108   1.08734
  Beta virt. eigenvalues --    1.10246   1.11364   1.11861   1.12475   1.13509
  Beta virt. eigenvalues --    1.13910   1.16780   1.17722   1.18022   1.20415
  Beta virt. eigenvalues --    1.21404   1.22873   1.23736   1.24095   1.25821
  Beta virt. eigenvalues --    1.26337   1.27394   1.29055   1.29234   1.30013
  Beta virt. eigenvalues --    1.32612   1.34333   1.34700   1.37248   1.38942
  Beta virt. eigenvalues --    1.39991   1.41710   1.43565   1.44278   1.46598
  Beta virt. eigenvalues --    1.46895   1.47350   1.49146   1.50941   1.52132
  Beta virt. eigenvalues --    1.54453   1.57628   1.60713   1.61273   1.63123
  Beta virt. eigenvalues --    1.64868   1.67257   1.68114   1.70184   1.71569
  Beta virt. eigenvalues --    1.72145   1.74482   1.79720   1.80271   1.81936
  Beta virt. eigenvalues --    1.82778   1.84706   1.87010   1.88259   1.91235
  Beta virt. eigenvalues --    1.91789   1.94081   1.95177   1.98735   1.99424
  Beta virt. eigenvalues --    2.00214   2.00553   2.02248   2.04016   2.05134
  Beta virt. eigenvalues --    2.07251   2.08594   2.10603   2.14026   2.14631
  Beta virt. eigenvalues --    2.15634   2.16032   2.17723   2.18328   2.20914
  Beta virt. eigenvalues --    2.23038   2.25122   2.25727   2.25753   2.26927
  Beta virt. eigenvalues --    2.28452   2.30701   2.35533   2.36370   2.39201
  Beta virt. eigenvalues --    2.40042   2.41859   2.42532   2.42883   2.43797
  Beta virt. eigenvalues --    2.45298   2.45839   2.49212   2.49379   2.49868
  Beta virt. eigenvalues --    2.51154   2.51216   2.54212   2.54414   2.57136
  Beta virt. eigenvalues --    2.59254   2.59547   2.62297   2.62930   2.63588
  Beta virt. eigenvalues --    2.64628   2.64999   2.67689   2.69013   2.69253
  Beta virt. eigenvalues --    2.73495   2.74026   2.75380   2.78945   2.80289
  Beta virt. eigenvalues --    2.81256   2.82361   2.83027   2.83412   2.85904
  Beta virt. eigenvalues --    2.86303   2.87528   2.88946   2.92218   2.92986
  Beta virt. eigenvalues --    2.94507   2.99295   3.00449   3.01892   3.02009
  Beta virt. eigenvalues --    3.03796   3.04956   3.07294   3.07795   3.11839
  Beta virt. eigenvalues --    3.13082   3.18257   3.19420   3.24883   3.26955
  Beta virt. eigenvalues --    3.36729   3.38823   3.41312   3.42599   3.49360
  Beta virt. eigenvalues --    3.50582   3.53350   3.54613   3.61346   3.61793
  Beta virt. eigenvalues --    3.62371   3.64232   3.66962   3.68139   3.69692
  Beta virt. eigenvalues --    3.72938   4.02959   4.11428   4.20192   4.47719
  Beta virt. eigenvalues --    4.52112   4.55391   4.60402   4.62040   4.66371
  Beta virt. eigenvalues --    4.70094   4.73539   4.82068   4.90278   4.91836
  Beta virt. eigenvalues --    4.93801   5.01892  40.62976
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.403106  -1.912031  -0.002453  -0.032368  -0.008992   0.051834
     2  C   -1.912031   8.724465  -0.134268  -0.005445  -0.028458  -0.154812
     3  C   -0.002453  -0.134268   5.458559   0.420080   0.392095   0.461663
     4  H   -0.032368  -0.005445   0.420080   0.520832  -0.033020  -0.023442
     5  H   -0.008992  -0.028458   0.392095  -0.033020   0.522358  -0.030972
     6  H    0.051834  -0.154812   0.461663  -0.023442  -0.030972   0.511304
     7  N    0.442799  -0.549137  -0.003842  -0.026383  -0.007729   0.025621
     8  H   -0.027856   0.370999  -0.026872  -0.007861   0.009580  -0.009450
     9  H    0.043502  -0.128847   0.028507  -0.005697   0.001501   0.002090
    10  H    0.023739  -0.085064  -0.001588  -0.001823   0.003533  -0.000621
    11  O    0.391920  -0.162188  -0.034544   0.001324  -0.007141   0.006924
    12  H   -0.006761   0.006497   0.005557  -0.000181   0.000177  -0.000117
    13  O    0.454388  -0.160740  -0.029943  -0.000056  -0.000114  -0.001845
    14  H    0.003525  -0.002344  -0.000050   0.000000  -0.000013   0.000000
    15  C    0.030634  -0.009459   0.000199   0.000129  -0.000514   0.000185
    16  O   -0.019846   0.027972  -0.004455   0.000308   0.000546  -0.000118
    17  H    0.001025  -0.002971  -0.000563   0.000015   0.000057  -0.000059
    18  H   -0.015801  -0.001390  -0.002056  -0.000045   0.000201  -0.000019
    19  H    0.000663   0.001109   0.000011   0.000010  -0.000004  -0.000003
    20  C   -0.006868   0.007973   0.005835   0.000031  -0.001989   0.000275
    21  H    0.006521  -0.002456  -0.000151   0.000037   0.000046   0.000006
    22  N    0.037809  -0.028641  -0.004471   0.000512   0.000012  -0.000198
    23  C   -0.066559   0.053611  -0.004462  -0.000128   0.001486  -0.000474
    24  H   -0.000730   0.000079   0.000078  -0.000008   0.000040   0.000003
    25  O    0.001467  -0.000685   0.000169   0.000008   0.000030   0.000004
    26  H   -0.006851   0.004783  -0.000059   0.000002   0.000050  -0.000017
    27  Cu  -0.599296   0.515600  -0.029143   0.011620   0.011045  -0.014515
    28  Cl   0.057115  -0.117417   0.012663  -0.000905  -0.000480   0.001007
               7          8          9         10         11         12
     1  C    0.442799  -0.027856   0.043502   0.023739   0.391920  -0.006761
     2  C   -0.549137   0.370999  -0.128847  -0.085064  -0.162188   0.006497
     3  C   -0.003842  -0.026872   0.028507  -0.001588  -0.034544   0.005557
     4  H   -0.026383  -0.007861  -0.005697  -0.001823   0.001324  -0.000181
     5  H   -0.007729   0.009580   0.001501   0.003533  -0.007141   0.000177
     6  H    0.025621  -0.009450   0.002090  -0.000621   0.006924  -0.000117
     7  N    7.255520  -0.024178   0.354722   0.362148   0.009023   0.005016
     8  H   -0.024178   0.479767   0.004354  -0.001311  -0.005620   0.000374
     9  H    0.354722   0.004354   0.337861  -0.014548   0.002565   0.000082
    10  H    0.362148  -0.001311  -0.014548   0.327747  -0.000371   0.000349
    11  O    0.009023  -0.005620   0.002565  -0.000371   8.128850   0.233977
    12  H    0.005016   0.000374   0.000082   0.000349   0.233977   0.316032
    13  O    0.020026  -0.001540   0.001398   0.004988  -0.131638  -0.003678
    14  H   -0.000748  -0.000036   0.000122  -0.000068   0.000187   0.000419
    15  C    0.006522  -0.000684  -0.000159   0.000008  -0.000786   0.002733
    16  O   -0.000824   0.001076  -0.000273  -0.000604  -0.000316  -0.000258
    17  H   -0.003609   0.000535   0.000546  -0.000293   0.000043   0.000068
    18  H    0.000739   0.000464  -0.000164   0.000017   0.001267  -0.005557
    19  H   -0.000006  -0.000060  -0.000124   0.000013  -0.000136   0.000207
    20  C    0.010382  -0.002538   0.006722   0.002747   0.000672   0.001585
    21  H    0.005283   0.000502  -0.000054   0.000262  -0.000560   0.000045
    22  N    0.019044   0.002221   0.001560  -0.002554  -0.000731   0.000908
    23  C   -0.028440   0.002526  -0.002750  -0.003347  -0.000661  -0.003779
    24  H    0.000364  -0.000024  -0.000899   0.000262  -0.000002  -0.000006
    25  O    0.000357  -0.000022  -0.001353   0.000182  -0.000004   0.000034
    26  H   -0.000914   0.000189  -0.000082  -0.000077  -0.000050  -0.000235
    27  Cu  -0.406316   0.009826  -0.034057  -0.015370  -0.007065  -0.000820
    28  Cl   0.035258   0.002209   0.006657   0.001881   0.002504  -0.000294
              13         14         15         16         17         18
     1  C    0.454388   0.003525   0.030634  -0.019846   0.001025  -0.015801
     2  C   -0.160740  -0.002344  -0.009459   0.027972  -0.002971  -0.001390
     3  C   -0.029943  -0.000050   0.000199  -0.004455  -0.000563  -0.002056
     4  H   -0.000056   0.000000   0.000129   0.000308   0.000015  -0.000045
     5  H   -0.000114  -0.000013  -0.000514   0.000546   0.000057   0.000201
     6  H   -0.001845   0.000000   0.000185  -0.000118  -0.000059  -0.000019
     7  N    0.020026  -0.000748   0.006522  -0.000824  -0.003609   0.000739
     8  H   -0.001540  -0.000036  -0.000684   0.001076   0.000535   0.000464
     9  H    0.001398   0.000122  -0.000159  -0.000273   0.000546  -0.000164
    10  H    0.004988  -0.000068   0.000008  -0.000604  -0.000293   0.000017
    11  O   -0.131638   0.000187  -0.000786  -0.000316   0.000043   0.001267
    12  H   -0.003678   0.000419   0.002733  -0.000258   0.000068  -0.005557
    13  O    8.243836   0.002257   0.006422  -0.015222   0.002130  -0.011439
    14  H    0.002257   0.512684   0.449158  -0.001556   0.001118  -0.048002
    15  C    0.006422   0.449158   6.117325  -0.045762  -0.008099   0.268103
    16  O   -0.015222  -0.001556  -0.045762   8.011445   0.001774   0.006600
    17  H    0.002130   0.001118  -0.008099   0.001774   0.308906  -0.000171
    18  H   -0.011439  -0.048002   0.268103   0.006600  -0.000171   0.576105
    19  H    0.001304  -0.014031   0.514161   0.001177  -0.000968  -0.050384
    20  C   -0.006505   0.024370   0.607646   0.436797  -0.004216  -0.135326
    21  H   -0.002567   0.001902   0.030681   0.006307  -0.018428  -0.006934
    22  N    0.009259   0.005711   0.424632   0.000606   0.326310  -0.062476
    23  C   -0.005022  -0.097412  -1.605006  -0.033905  -0.007847   0.231248
    24  H    0.000249   0.000303   0.010311  -0.002876  -0.000428  -0.001650
    25  O    0.001041   0.000147   0.009138  -0.124813   0.001246  -0.009512
    26  H   -0.002049  -0.020249  -0.145114   0.001840  -0.003584   0.032648
    27  Cu   0.108582  -0.003004  -0.162830   0.150450  -0.019164   0.042817
    28  Cl  -0.030672   0.001893  -0.004459   0.000311   0.000547   0.001106
              19         20         21         22         23         24
     1  C    0.000663  -0.006868   0.006521   0.037809  -0.066559  -0.000730
     2  C    0.001109   0.007973  -0.002456  -0.028641   0.053611   0.000079
     3  C    0.000011   0.005835  -0.000151  -0.004471  -0.004462   0.000078
     4  H    0.000010   0.000031   0.000037   0.000512  -0.000128  -0.000008
     5  H   -0.000004  -0.001989   0.000046   0.000012   0.001486   0.000040
     6  H   -0.000003   0.000275   0.000006  -0.000198  -0.000474   0.000003
     7  N   -0.000006   0.010382   0.005283   0.019044  -0.028440   0.000364
     8  H   -0.000060  -0.002538   0.000502   0.002221   0.002526  -0.000024
     9  H   -0.000124   0.006722  -0.000054   0.001560  -0.002750  -0.000899
    10  H    0.000013   0.002747   0.000262  -0.002554  -0.003347   0.000262
    11  O   -0.000136   0.000672  -0.000560  -0.000731  -0.000661  -0.000002
    12  H    0.000207   0.001585   0.000045   0.000908  -0.003779  -0.000006
    13  O    0.001304  -0.006505  -0.002567   0.009259  -0.005022   0.000249
    14  H   -0.014031   0.024370   0.001902   0.005711  -0.097412   0.000303
    15  C    0.514161   0.607646   0.030681   0.424632  -1.605006   0.010311
    16  O    0.001177   0.436797   0.006307   0.000606  -0.033905  -0.002876
    17  H   -0.000968  -0.004216  -0.018428   0.326310  -0.007847  -0.000428
    18  H   -0.050384  -0.135326  -0.006934  -0.062476   0.231248  -0.001650
    19  H    0.515290   0.062512   0.003207   0.032718  -0.225681   0.000224
    20  C    0.062512   6.273309   0.042782   0.488722  -2.328153   0.008276
    21  H    0.003207   0.042782   0.337610   0.373179  -0.122555   0.000483
    22  N    0.032718   0.488722   0.373179   7.370931  -1.183463   0.004745
    23  C   -0.225681  -2.328153  -0.122555  -1.183463  10.657556  -0.021101
    24  H    0.000224   0.008276   0.000483   0.004745  -0.021101   0.309936
    25  O    0.013548   0.376805   0.000437   0.017539  -0.205641   0.247714
    26  H   -0.020058  -0.239714  -0.005084  -0.162808   0.767510  -0.003043
    27  Cu  -0.009064  -0.259415  -0.036552  -0.140104   0.371576   0.003693
    28  Cl  -0.000571  -0.022183  -0.017342   0.045174   0.027345  -0.000162
              25         26         27         28
     1  C    0.001467  -0.006851  -0.599296   0.057115
     2  C   -0.000685   0.004783   0.515600  -0.117417
     3  C    0.000169  -0.000059  -0.029143   0.012663
     4  H    0.000008   0.000002   0.011620  -0.000905
     5  H    0.000030   0.000050   0.011045  -0.000480
     6  H    0.000004  -0.000017  -0.014515   0.001007
     7  N    0.000357  -0.000914  -0.406316   0.035258
     8  H   -0.000022   0.000189   0.009826   0.002209
     9  H   -0.001353  -0.000082  -0.034057   0.006657
    10  H    0.000182  -0.000077  -0.015370   0.001881
    11  O   -0.000004  -0.000050  -0.007065   0.002504
    12  H    0.000034  -0.000235  -0.000820  -0.000294
    13  O    0.001041  -0.002049   0.108582  -0.030672
    14  H    0.000147  -0.020249  -0.003004   0.001893
    15  C    0.009138  -0.145114  -0.162830  -0.004459
    16  O   -0.124813   0.001840   0.150450   0.000311
    17  H    0.001246  -0.003584  -0.019164   0.000547
    18  H   -0.009512   0.032648   0.042817   0.001106
    19  H    0.013548  -0.020058  -0.009064  -0.000571
    20  C    0.376805  -0.239714  -0.259415  -0.022183
    21  H    0.000437  -0.005084  -0.036552  -0.017342
    22  N    0.017539  -0.162808  -0.140104   0.045174
    23  C   -0.205641   0.767510   0.371576   0.027345
    24  H    0.247714  -0.003043   0.003693  -0.000162
    25  O    8.108717  -0.007202  -0.000502  -0.000205
    26  H   -0.007202   0.543717   0.044614  -0.000393
    27  Cu  -0.000502   0.044614  29.231213   0.006635
    28  Cl  -0.000205  -0.000393   0.006635  17.497817
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.085635   0.097047  -0.010054   0.000441   0.002878  -0.003888
     2  C    0.097047  -0.109309   0.012194  -0.000076  -0.003891   0.003999
     3  C   -0.010054   0.012194  -0.000427   0.000118   0.000820  -0.000193
     4  H    0.000441  -0.000076   0.000118  -0.000026  -0.000028   0.000052
     5  H    0.002878  -0.003891   0.000820  -0.000028  -0.000420   0.000322
     6  H   -0.003888   0.003999  -0.000193   0.000052   0.000322   0.000343
     7  N   -0.017388   0.016521  -0.003656  -0.000291   0.000493  -0.000299
     8  H    0.006018  -0.008984   0.001777  -0.000179  -0.000230   0.000508
     9  H   -0.006642   0.007456  -0.001091   0.000083   0.000451  -0.000298
    10  H    0.001197  -0.000982  -0.000171   0.000024  -0.000075   0.000047
    11  O    0.000069  -0.000104   0.000021   0.000009   0.000007  -0.000097
    12  H   -0.001920   0.002041  -0.000270   0.000006   0.000080  -0.000118
    13  O    0.011660  -0.011388   0.001399  -0.000010  -0.000285   0.000197
    14  H   -0.000123   0.000113   0.000011   0.000001   0.000003  -0.000003
    15  C    0.000696  -0.001082   0.000257   0.000002  -0.000003  -0.000010
    16  O    0.002206  -0.006177   0.001682  -0.000044  -0.000178   0.000012
    17  H   -0.000167   0.000274  -0.000052   0.000002   0.000010  -0.000005
    18  H    0.001858  -0.001773   0.000176  -0.000004  -0.000040   0.000023
    19  H   -0.000068   0.000012   0.000006  -0.000001  -0.000002   0.000001
    20  C   -0.013089   0.014619  -0.001962   0.000055   0.000430  -0.000141
    21  H    0.000290  -0.000480   0.000056  -0.000006  -0.000014   0.000009
    22  N   -0.009149   0.011615  -0.001788   0.000032   0.000179  -0.000051
    23  C    0.008251  -0.009424   0.001338  -0.000060  -0.000314   0.000121
    24  H   -0.000009   0.000047  -0.000023   0.000001   0.000007  -0.000002
    25  O    0.000137  -0.000252   0.000044   0.000000  -0.000007  -0.000001
    26  H    0.000386  -0.000430   0.000041  -0.000002  -0.000009   0.000003
    27  Cu   0.018512  -0.019088   0.000856  -0.000129  -0.000012   0.000062
    28  Cl  -0.005121   0.003395   0.000880   0.000002  -0.000008  -0.000044
               7          8          9         10         11         12
     1  C   -0.017388   0.006018  -0.006642   0.001197   0.000069  -0.001920
     2  C    0.016521  -0.008984   0.007456  -0.000982  -0.000104   0.002041
     3  C   -0.003656   0.001777  -0.001091  -0.000171   0.000021  -0.000270
     4  H   -0.000291  -0.000179   0.000083   0.000024   0.000009   0.000006
     5  H    0.000493  -0.000230   0.000451  -0.000075   0.000007   0.000080
     6  H   -0.000299   0.000508  -0.000298   0.000047  -0.000097  -0.000118
     7  N    0.145367   0.001175  -0.006070  -0.002458  -0.000105  -0.000236
     8  H    0.001175  -0.000713   0.000689   0.000188   0.000094   0.000140
     9  H   -0.006070   0.000689  -0.001985   0.000419  -0.000003  -0.000098
    10  H   -0.002458   0.000188   0.000419  -0.002879   0.000018   0.000034
    11  O   -0.000105   0.000094  -0.000003   0.000018  -0.000014   0.000147
    12  H   -0.000236   0.000140  -0.000098   0.000034   0.000147  -0.000138
    13  O   -0.006375  -0.000366   0.001131  -0.000236   0.000222   0.000334
    14  H   -0.000115   0.000013   0.000000   0.000005   0.000002  -0.000005
    15  C   -0.001218  -0.000017   0.000325  -0.000025   0.000109  -0.000014
    16  O   -0.016410  -0.000130   0.002801   0.000091   0.000161   0.000100
    17  H    0.000000   0.000035  -0.000090   0.000036  -0.000004  -0.000004
    18  H    0.000424  -0.000090   0.000135  -0.000024  -0.000029   0.000113
    19  H   -0.000039  -0.000003   0.000011  -0.000002   0.000005   0.000001
    20  C    0.001095   0.000671  -0.003118   0.000444  -0.000020  -0.000382
    21  H   -0.000132  -0.000070   0.000087   0.000004   0.000032   0.000019
    22  N    0.009770   0.000436  -0.002228   0.000029  -0.000140  -0.000276
    23  C    0.000546  -0.000557   0.002095  -0.000254  -0.000091   0.000274
    24  H    0.000057   0.000004  -0.000041   0.000008   0.000000   0.000000
    25  O   -0.000257   0.000000   0.000151  -0.000006   0.000003   0.000005
    26  H    0.000034  -0.000023   0.000084  -0.000013   0.000004   0.000014
    27  Cu  -0.021223  -0.000044   0.002412   0.001592  -0.000369   0.000059
    28  Cl  -0.018280   0.000250   0.000743  -0.000138   0.000077   0.000013
              13         14         15         16         17         18
     1  C    0.011660  -0.000123   0.000696   0.002206  -0.000167   0.001858
     2  C   -0.011388   0.000113  -0.001082  -0.006177   0.000274  -0.001773
     3  C    0.001399   0.000011   0.000257   0.001682  -0.000052   0.000176
     4  H   -0.000010   0.000001   0.000002  -0.000044   0.000002  -0.000004
     5  H   -0.000285   0.000003  -0.000003  -0.000178   0.000010  -0.000040
     6  H    0.000197  -0.000003  -0.000010   0.000012  -0.000005   0.000023
     7  N   -0.006375  -0.000115  -0.001218  -0.016410   0.000000   0.000424
     8  H   -0.000366   0.000013  -0.000017  -0.000130   0.000035  -0.000090
     9  H    0.001131   0.000000   0.000325   0.002801  -0.000090   0.000135
    10  H   -0.000236   0.000005  -0.000025   0.000091   0.000036  -0.000024
    11  O    0.000222   0.000002   0.000109   0.000161  -0.000004  -0.000029
    12  H    0.000334  -0.000005  -0.000014   0.000100  -0.000004   0.000113
    13  O    0.004570   0.000113   0.001360   0.003122   0.000113  -0.000783
    14  H    0.000113  -0.000135   0.000895   0.000536  -0.000083   0.000041
    15  C    0.001360   0.000895   0.000017   0.004788   0.000344  -0.000909
    16  O    0.003122   0.000536   0.004788   0.056473   0.001076  -0.001300
    17  H    0.000113  -0.000083   0.000344   0.001076  -0.002753   0.000127
    18  H   -0.000783   0.000041  -0.000909  -0.001300   0.000127  -0.000871
    19  H    0.000015   0.000175   0.000736  -0.000094   0.000040   0.000006
    20  C    0.003978  -0.001756  -0.000056   0.016011  -0.002935   0.006012
    21  H    0.000106   0.000233  -0.000238  -0.000887   0.000575  -0.000173
    22  N   -0.002148  -0.000410   0.001438  -0.011346  -0.004612   0.003057
    23  C   -0.005125   0.000181  -0.002152  -0.022482   0.002153  -0.003784
    24  H    0.000021  -0.000027  -0.000154   0.000218  -0.000016   0.000033
    25  O    0.000097   0.000105   0.000820   0.000671   0.000109  -0.000207
    26  H   -0.000111   0.000045  -0.002026  -0.001494   0.000361  -0.000385
    27  Cu  -0.002833  -0.000035  -0.006602  -0.013095   0.001599  -0.001201
    28  Cl   0.002307   0.000194   0.001893   0.003021   0.000557  -0.000251
              19         20         21         22         23         24
     1  C   -0.000068  -0.013089   0.000290  -0.009149   0.008251  -0.000009
     2  C    0.000012   0.014619  -0.000480   0.011615  -0.009424   0.000047
     3  C    0.000006  -0.001962   0.000056  -0.001788   0.001338  -0.000023
     4  H   -0.000001   0.000055  -0.000006   0.000032  -0.000060   0.000001
     5  H   -0.000002   0.000430  -0.000014   0.000179  -0.000314   0.000007
     6  H    0.000001  -0.000141   0.000009  -0.000051   0.000121  -0.000002
     7  N   -0.000039   0.001095  -0.000132   0.009770   0.000546   0.000057
     8  H   -0.000003   0.000671  -0.000070   0.000436  -0.000557   0.000004
     9  H    0.000011  -0.003118   0.000087  -0.002228   0.002095  -0.000041
    10  H   -0.000002   0.000444   0.000004   0.000029  -0.000254   0.000008
    11  O    0.000005  -0.000020   0.000032  -0.000140  -0.000091   0.000000
    12  H    0.000001  -0.000382   0.000019  -0.000276   0.000274   0.000000
    13  O    0.000015   0.003978   0.000106  -0.002148  -0.005125   0.000021
    14  H    0.000175  -0.001756   0.000233  -0.000410   0.000181  -0.000027
    15  C    0.000736  -0.000056  -0.000238   0.001438  -0.002152  -0.000154
    16  O   -0.000094   0.016011  -0.000887  -0.011346  -0.022482   0.000218
    17  H    0.000040  -0.002935   0.000575  -0.004612   0.002153  -0.000016
    18  H    0.000006   0.006012  -0.000173   0.003057  -0.003784   0.000033
    19  H   -0.000059   0.000146  -0.000110   0.000127  -0.001075   0.000026
    20  C    0.000146  -0.092698   0.002703  -0.034563   0.083420  -0.000867
    21  H   -0.000110   0.002703  -0.003251  -0.000766  -0.002439   0.000033
    22  N    0.000127  -0.034563  -0.000766   0.123631   0.023847  -0.000156
    23  C   -0.001075   0.083420  -0.002439   0.023847  -0.069137   0.000840
    24  H    0.000026  -0.000867   0.000033  -0.000156   0.000840  -0.000169
    25  O   -0.000017   0.002004  -0.000076   0.000351  -0.003534   0.000194
    26  H   -0.000123   0.009546  -0.000350   0.001041  -0.004610   0.000110
    27  Cu   0.000299   0.013640   0.002260  -0.020975   0.002670  -0.000118
    28  Cl  -0.000008  -0.000575  -0.000533  -0.011604  -0.003937  -0.000022
              25         26         27         28
     1  C    0.000137   0.000386   0.018512  -0.005121
     2  C   -0.000252  -0.000430  -0.019088   0.003395
     3  C    0.000044   0.000041   0.000856   0.000880
     4  H    0.000000  -0.000002  -0.000129   0.000002
     5  H   -0.000007  -0.000009  -0.000012  -0.000008
     6  H   -0.000001   0.000003   0.000062  -0.000044
     7  N   -0.000257   0.000034  -0.021223  -0.018280
     8  H    0.000000  -0.000023  -0.000044   0.000250
     9  H    0.000151   0.000084   0.002412   0.000743
    10  H   -0.000006  -0.000013   0.001592  -0.000138
    11  O    0.000003   0.000004  -0.000369   0.000077
    12  H    0.000005   0.000014   0.000059   0.000013
    13  O    0.000097  -0.000111  -0.002833   0.002307
    14  H    0.000105   0.000045  -0.000035   0.000194
    15  C    0.000820  -0.002026  -0.006602   0.001893
    16  O    0.000671  -0.001494  -0.013095   0.003021
    17  H    0.000109   0.000361   0.001599   0.000557
    18  H   -0.000207  -0.000385  -0.001201  -0.000251
    19  H   -0.000017  -0.000123   0.000299  -0.000008
    20  C    0.002004   0.009546   0.013640  -0.000575
    21  H   -0.000076  -0.000350   0.002260  -0.000533
    22  N    0.000351   0.001041  -0.020975  -0.011604
    23  C   -0.003534  -0.004610   0.002670  -0.003937
    24  H    0.000194   0.000110  -0.000118  -0.000022
    25  O    0.002033  -0.000497  -0.001407   0.000045
    26  H   -0.000497   0.001106  -0.001033  -0.000182
    27  Cu  -0.001407  -0.001033   0.792229   0.005984
    28  Cl   0.000045  -0.000182   0.005984   0.104632
 Mulliken charges and spin densities:
               1          2
     1  C    0.756364  -0.001607
     2  C   -0.226736  -0.004108
     3  C   -0.506497   0.001988
     4  H    0.182455  -0.000026
     5  H    0.176668   0.000162
     6  H    0.175746   0.000548
     7  N   -0.500698   0.080929
     8  H    0.223431   0.000591
     9  H    0.396820  -0.002591
    10  H    0.399766  -0.003127
    11  O   -0.427443   0.000005
    12  H    0.447623  -0.000082
    13  O   -0.452850   0.001083
    14  H    0.183717  -0.000026
    15  C   -0.495112  -0.000824
    16  O   -0.396383   0.019331
    17  H    0.426079  -0.003309
    18  H    0.189613   0.000181
    19  H    0.174937   0.000003
    20  C    0.649464   0.002611
    21  H    0.403394  -0.003117
    22  N   -0.576147   0.075340
    23  C   -0.166473  -0.003240
    24  H    0.444169  -0.000005
    25  O   -0.428645   0.000507
    26  H    0.222229   0.001488
    27  Cu   0.229548   0.754008
    28  Cl  -0.505039   0.083288
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.756364  -0.001607
     2  C   -0.003304  -0.003517
     3  C    0.028372   0.002671
     7  N    0.295887   0.075211
    11  O    0.020180  -0.000077
    13  O   -0.452850   0.001083
    15  C    0.053154  -0.000666
    16  O   -0.396383   0.019331
    20  C    0.649464   0.002611
    22  N    0.253326   0.068914
    23  C    0.055756  -0.001752
    25  O    0.015524   0.000501
    27  Cu   0.229548   0.754008
    28  Cl  -0.505039   0.083288
 APT charges:
               1
     1  C    1.561606
     2  C    0.288580
     3  C    0.036963
     4  H    0.008196
     5  H    0.001592
     6  H    0.023232
     7  N   -0.678398
     8  H    0.037575
     9  H    0.238726
    10  H    0.261146
    11  O   -0.961879
    12  H    0.421249
    13  O   -1.193124
    14  H    0.011903
    15  C    0.032571
    16  O   -1.194355
    17  H    0.249380
    18  H    0.036530
    19  H    0.033966
    20  C    1.591296
    21  H    0.261795
    22  N   -0.675063
    23  C    0.271624
    24  H    0.435104
    25  O   -0.974447
    26  H    0.005884
    27  Cu   1.786387
    28  Cl  -0.918040
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.561606
     2  C    0.326154
     3  C    0.069983
     7  N   -0.178526
    11  O   -0.540630
    13  O   -1.193124
    15  C    0.114970
    16  O   -1.194355
    20  C    1.591296
    22  N   -0.163888
    23  C    0.277508
    25  O   -0.539343
    27  Cu   1.786387
    28  Cl  -0.918040
 Electronic spatial extent (au):  <R**2>=           3805.1916
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.0231    Y=             -7.6039    Z=             -2.3685  Tot=              8.9226
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.8021   YY=           -100.7669   ZZ=            -76.0028
   XY=            -10.3801   XZ=             -4.5251   YZ=             -1.5952
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.7219   YY=            -23.2430   ZZ=              1.5211
   XY=            -10.3801   XZ=             -4.5251   YZ=             -1.5952
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -29.4869  YYY=            -76.8352  ZZZ=             -9.1166  XYY=            -38.6833
  XXY=             -9.0272  XXZ=            -18.6066  XZZ=             -4.3892  YZZ=            -24.6648
  YYZ=            -12.0688  XYZ=            -24.6989
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2524.1977 YYYY=          -1400.7552 ZZZZ=           -558.0155 XXXY=            -26.2092
 XXXZ=            -21.6713 YYYX=            -53.4768 YYYZ=            -18.4906 ZZZX=             56.7324
 ZZZY=            -26.8017 XXYY=           -613.7490 XXZZ=           -463.8812 YYZZ=           -250.8667
 XXYZ=             27.1473 YYXZ=             52.2258 ZZXY=              1.8230
 N-N= 1.577837541773D+03 E-N=-9.662742210433D+03  KE= 2.739242727230D+03
  Exact polarizability: 170.723   4.345 154.124  -5.631   2.889 142.157
 Approx polarizability: 146.989   3.707 134.111  -3.098   1.959 127.882
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00007      -0.08028      -0.02865      -0.02678
     2  C(13)             -0.00217      -2.44372      -0.87198      -0.81514
     3  C(13)              0.00185       2.08204       0.74292       0.69449
     4  H(1)               0.00005       0.22896       0.08170       0.07637
     5  H(1)              -0.00003      -0.12862      -0.04589      -0.04290
     6  H(1)               0.00038       1.69772       0.60579       0.56630
     7  N(14)              0.06695      21.63032       7.71824       7.21510
     8  H(1)               0.00004       0.19698       0.07029       0.06570
     9  H(1)              -0.00085      -3.80396      -1.35735      -1.26887
    10  H(1)              -0.00147      -6.58110      -2.34830      -2.19522
    11  O(17)             -0.00034       0.20856       0.07442       0.06957
    12  H(1)               0.00002       0.09412       0.03359       0.03140
    13  O(17)              0.00489      -2.96644      -1.05850      -0.98950
    14  H(1)               0.00002       0.07467       0.02665       0.02491
    15  C(13)             -0.00006      -0.06361      -0.02270      -0.02122
    16  O(17)              0.04613     -27.96440      -9.97839      -9.32792
    17  H(1)              -0.00144      -6.44662      -2.30031      -2.15036
    18  H(1)              -0.00003      -0.12332      -0.04400      -0.04114
    19  H(1)               0.00004       0.17486       0.06239       0.05833
    20  C(13)             -0.00195      -2.19040      -0.78159      -0.73064
    21  H(1)              -0.00143      -6.41276      -2.28823      -2.13907
    22  N(14)              0.06583      21.27138       7.59016       7.09537
    23  C(13)             -0.00192      -2.16326      -0.77191      -0.72159
    24  H(1)              -0.00001      -0.02928      -0.01045      -0.00977
    25  O(17)              0.00000       0.00140       0.00050       0.00047
    26  H(1)               0.00077       3.42846       1.22336       1.14361
    27  Cu(63)             0.04548      53.94304      19.24822      17.99346
    28  Cl(35)             0.05246      23.00175       8.20759       7.67256
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001968     -0.000684     -0.001284
     2   Atom        0.007690     -0.002735     -0.004954
     3   Atom        0.002905      0.000189     -0.003095
     4   Atom        0.002356     -0.001233     -0.001123
     5   Atom        0.000639      0.000979     -0.001618
     6   Atom        0.001477     -0.000428     -0.001049
     7   Atom        0.074740     -0.051284     -0.023456
     8   Atom        0.007316     -0.004020     -0.003296
     9   Atom       -0.000983     -0.001510      0.002493
    10   Atom        0.006734     -0.004505     -0.002229
    11   Atom        0.001758     -0.000831     -0.000927
    12   Atom       -0.000476      0.000289      0.000186
    13   Atom       -0.007476      0.001755      0.005721
    14   Atom        0.000590     -0.001430      0.000839
    15   Atom        0.000940     -0.000403     -0.000537
    16   Atom        0.000248      0.027003     -0.027251
    17   Atom        0.008737      0.001279     -0.010016
    18   Atom       -0.001192      0.000364      0.000829
    19   Atom        0.000804     -0.000062     -0.000742
    20   Atom        0.006510     -0.004318     -0.002193
    21   Atom       -0.000207     -0.010708      0.010915
    22   Atom        0.102351     -0.064300     -0.038051
    23   Atom        0.007735     -0.002283     -0.005452
    24   Atom        0.000497      0.000638     -0.001136
    25   Atom        0.006174     -0.001503     -0.004671
    26   Atom        0.005298     -0.002258     -0.003040
    27   Atom        2.082468     -0.338965     -1.743503
    28   Atom       -0.146844      0.351238     -0.204393
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006004      0.002815     -0.005576
     2   Atom       -0.006593      0.001402     -0.001081
     3   Atom       -0.004374     -0.000824      0.000435
     4   Atom       -0.001411     -0.001445      0.000389
     5   Atom       -0.002420     -0.000698      0.000828
     6   Atom       -0.001530      0.000299     -0.000086
     7   Atom       -0.061215     -0.090605      0.036656
     8   Atom       -0.001182      0.002477      0.000143
     9   Atom       -0.004366     -0.007246      0.014349
    10   Atom        0.004632     -0.015460     -0.005137
    11   Atom       -0.002581      0.001330     -0.001951
    12   Atom       -0.001373      0.001294     -0.001768
    13   Atom       -0.013698      0.016126     -0.020660
    14   Atom        0.001050     -0.002634     -0.001169
    15   Atom        0.002568     -0.003132     -0.002110
    16   Atom        0.081264      0.059982      0.060150
    17   Atom       -0.014429     -0.002542     -0.002793
    18   Atom        0.002710     -0.003072     -0.004003
    19   Atom        0.001806     -0.001356     -0.001075
    20   Atom        0.008329     -0.002925      0.006072
    21   Atom       -0.003732     -0.010133      0.008309
    22   Atom       -0.043982     -0.080048      0.019747
    23   Atom        0.006864     -0.002224      0.001452
    24   Atom        0.002428      0.001226      0.001672
    25   Atom        0.009332     -0.004019      0.000296
    26   Atom        0.000985     -0.000869      0.000223
    27   Atom        0.052659     -2.214277      2.042937
    28   Atom        0.252490      0.071394      0.168544
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0073    -0.980    -0.350    -0.327  0.3264  0.7645  0.5558
     1 C(13)  Bbb    -0.0025    -0.338    -0.121    -0.113  0.6990  0.2007 -0.6864
              Bcc     0.0098     1.318     0.470     0.440  0.6363 -0.6126  0.4689
 
              Baa    -0.0061    -0.814    -0.291    -0.272  0.3730  0.8550  0.3604
     2 C(13)  Bbb    -0.0050    -0.671    -0.239    -0.224 -0.2488 -0.2820  0.9266
              Bcc     0.0111     1.485     0.530     0.495  0.8938 -0.4353  0.1075
 
              Baa    -0.0033    -0.438    -0.156    -0.146  0.3688  0.3588  0.8575
     3 C(13)  Bbb    -0.0030    -0.396    -0.141    -0.132  0.4697  0.7241 -0.5050
              Bcc     0.0062     0.834     0.298     0.278  0.8021 -0.5890 -0.0985
 
              Baa    -0.0018    -0.952    -0.340    -0.317  0.4308  0.7503  0.5014
     4 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.0855 -0.5871  0.8050
              Bcc     0.0033     1.784     0.637     0.595  0.8984 -0.3039 -0.3171
 
              Baa    -0.0019    -0.992    -0.354    -0.331 -0.0170 -0.2934  0.9558
     5 H(1)   Bbb    -0.0016    -0.857    -0.306    -0.286  0.7464  0.6324  0.2074
              Bcc     0.0035     1.849     0.660     0.617 -0.6653  0.7169  0.2082
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.4852  0.8226 -0.2964
     6 H(1)   Bbb    -0.0011    -0.562    -0.201    -0.188  0.0699  0.3014  0.9509
              Bcc     0.0024     1.256     0.448     0.419  0.8716 -0.4821  0.0888
 
              Baa    -0.0774    -2.986    -1.066    -0.996  0.4721 -0.1192  0.8734
     7 N(14)  Bbb    -0.0761    -2.936    -1.048    -0.979  0.3449  0.9368 -0.0586
              Bcc     0.1535     5.922     2.113     1.975  0.8113 -0.3290 -0.4834
 
              Baa    -0.0044    -2.349    -0.838    -0.784  0.1976  0.8137 -0.5467
     8 H(1)   Bbb    -0.0036    -1.903    -0.679    -0.635 -0.1220  0.5738  0.8099
              Bcc     0.0080     4.253     1.518     1.419  0.9727 -0.0933  0.2127
 
              Baa    -0.0142    -7.574    -2.702    -2.526 -0.1338  0.7219 -0.6789
     9 H(1)   Bbb    -0.0044    -2.322    -0.829    -0.775  0.9095  0.3615  0.2051
              Bcc     0.0185     9.896     3.531     3.301 -0.3935  0.5900  0.7050
 
              Baa    -0.0141    -7.502    -2.677    -2.502  0.5656  0.1607  0.8089
    10 H(1)   Bbb    -0.0062    -3.285    -1.172    -1.096 -0.3090  0.9507  0.0272
              Bcc     0.0202    10.787     3.849     3.598  0.7646  0.2653 -0.5873
 
              Baa    -0.0031     0.222     0.079     0.074  0.2705  0.7900  0.5503
    11 O(17)  Bbb    -0.0012     0.087     0.031     0.029 -0.6010 -0.3079  0.7375
              Bcc     0.0043    -0.309    -0.110    -0.103  0.7521 -0.5302  0.3915
 
              Baa    -0.0015    -0.824    -0.294    -0.275  0.3885  0.7738  0.5003
    12 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.7898  0.0000 -0.6133
              Bcc     0.0030     1.614     0.576     0.538 -0.4746  0.6335 -0.6111
 
              Baa    -0.0183     1.325     0.473     0.442  0.8051 -0.0581 -0.5902
    13 O(17)  Bbb    -0.0167     1.209     0.431     0.403  0.3914  0.7997  0.4552
              Bcc     0.0350    -2.534    -0.904    -0.845  0.4456 -0.5975  0.6666
 
              Baa    -0.0020    -1.045    -0.373    -0.348  0.4523  0.5871  0.6714
    14 H(1)   Bbb    -0.0019    -0.995    -0.355    -0.332 -0.6003  0.7572 -0.2576
              Bcc     0.0038     2.039     0.728     0.680 -0.6596 -0.2865  0.6949
 
              Baa    -0.0030    -0.405    -0.145    -0.135  0.5920  0.0664  0.8032
    15 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104 -0.4380  0.8630  0.2516
              Bcc     0.0053     0.717     0.256     0.239  0.6765  0.5008 -0.5400
 
              Baa    -0.0757     5.476     1.954     1.827  0.7182 -0.1736 -0.6738
    16 O(17)  Bbb    -0.0635     4.591     1.638     1.532 -0.3724  0.7222 -0.5829
              Bcc     0.1391   -10.068    -3.592    -3.358  0.5879  0.6696  0.4540
 
              Baa    -0.0137    -7.321    -2.612    -2.442  0.4344  0.5506  0.7129
    17 H(1)   Bbb    -0.0062    -3.304    -1.179    -1.102 -0.4301 -0.5686  0.7012
              Bcc     0.0199    10.625     3.791     3.544  0.7914 -0.6112 -0.0102
 
              Baa    -0.0035    -1.865    -0.665    -0.622  0.4912  0.4368  0.7536
    18 H(1)   Bbb    -0.0032    -1.723    -0.615    -0.575  0.7400 -0.6657 -0.0965
              Bcc     0.0067     3.588     1.280     1.197 -0.4595 -0.6050  0.6502
 
              Baa    -0.0015    -0.821    -0.293    -0.274  0.2786  0.3191  0.9058
    19 H(1)   Bbb    -0.0015    -0.793    -0.283    -0.264 -0.6433  0.7624 -0.0708
              Bcc     0.0030     1.613     0.576     0.538  0.7132  0.5630 -0.4177
 
              Baa    -0.0130    -1.748    -0.624    -0.583 -0.3988  0.7498 -0.5280
    20 C(13)  Bbb     0.0020     0.266     0.095     0.089 -0.2787  0.4495  0.8487
              Bcc     0.0110     1.481     0.529     0.494  0.8737  0.4856  0.0297
 
              Baa    -0.0135    -7.225    -2.578    -2.410  0.0301  0.9501 -0.3103
    21 H(1)   Bbb    -0.0061    -3.243    -1.157    -1.082  0.8777  0.1234  0.4630
              Bcc     0.0196    10.467     3.735     3.492 -0.4782  0.2863  0.8302
 
              Baa    -0.0752    -2.900    -1.035    -0.967  0.2711  0.9597  0.0741
    22 N(14)  Bbb    -0.0743    -2.865    -1.022    -0.956  0.3699 -0.1749  0.9124
              Bcc     0.1495     5.766     2.057     1.923  0.8886 -0.2200 -0.4024
 
              Baa    -0.0080    -1.068    -0.381    -0.356  0.3702 -0.6235  0.6887
    23 C(13)  Bbb    -0.0034    -0.452    -0.161    -0.151 -0.2544  0.6450  0.7206
              Bcc     0.0113     1.520     0.542     0.507  0.8935  0.4419 -0.0802
 
              Baa    -0.0022    -1.170    -0.418    -0.390  0.2473 -0.6411  0.7265
    24 H(1)   Bbb    -0.0017    -0.882    -0.315    -0.294  0.7361 -0.3633 -0.5711
              Bcc     0.0038     2.052     0.732     0.684  0.6301  0.6761  0.3820
 
              Baa    -0.0093     0.670     0.239     0.223 -0.5379  0.6674 -0.5150
    25 O(17)  Bbb    -0.0038     0.272     0.097     0.091 -0.1528  0.5236  0.8382
              Bcc     0.0130    -0.941    -0.336    -0.314  0.8290  0.5296 -0.1796
 
              Baa    -0.0032    -1.733    -0.618    -0.578  0.1341 -0.3432  0.9296
    26 H(1)   Bbb    -0.0023    -1.205    -0.430    -0.402 -0.0805  0.9312  0.3554
              Bcc     0.0055     2.938     1.048     0.980  0.9877  0.1225 -0.0973
 
              Baa    -3.8044  -538.630  -192.196  -179.667  0.3115 -0.4861  0.8165
    27 Cu(63) Bbb     0.4986    70.589    25.188    23.546  0.4360  0.8366  0.3317
              Bcc     3.3058   468.041   167.009   156.122  0.8444 -0.2526 -0.4725
 
              Baa    -0.2530   -13.239    -4.724    -4.416  0.8317 -0.2035 -0.5166
    28 Cl(35) Bbb    -0.2512   -13.146    -4.691    -4.385  0.4105 -0.4012  0.8189
              Bcc     0.5041    26.385     9.415     8.801  0.3738  0.8931  0.2501
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 10:19:24 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul  1 10:19:34 2021, MaxMem=  4294967296 cpu:       153.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:19:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:23:11 2021, MaxMem=  4294967296 cpu:      3464.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.58279339D+00-2.99159156D+00-9.31822643D-01
 Polarizability= 1.70722825D+02 4.34541515D+00 1.54124316D+02
                -5.63129066D+00 2.88895967D+00 1.42156582D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.007564757   -0.000425594    0.001416095
      2        6          -0.000961253   -0.000441591   -0.001612837
      3        6           0.000217944    0.000103934    0.000602521
      4        1          -0.000422827    0.000067147    0.000500428
      5        1           0.000164386   -0.000911782   -0.000465629
      6        1          -0.000324898    0.000218416   -0.000502897
      7        7           0.001344761   -0.005351583   -0.000150304
      8        1           0.000033757    0.000458395    0.001199702
      9        1           0.000591848    0.005401814   -0.000555948
     10        1          -0.000382456   -0.000395455    0.001840277
     11        8          -0.003006948    0.000088500    0.000170465
     12        1           0.001432257    0.000285978   -0.002371667
     13        8           0.010388891   -0.000325183   -0.000009948
     14        1           0.000663168    0.000607568   -0.000412567
     15        6          -0.000087256    0.000346817    0.000321514
     16        8          -0.007437183    0.002519081    0.002849982
     17        1           0.000281131    0.001064869    0.001412290
     18        1          -0.000696025    0.000025232   -0.000392324
     19        1           0.000317116   -0.000485716   -0.000298042
     20        6           0.001106158    0.004026119   -0.000158378
     21        1           0.000415897   -0.005497422    0.002330374
     22        7          -0.001952604    0.005277820   -0.001796939
     23        6           0.001561409   -0.000749287   -0.002187281
     24        1          -0.002437615   -0.002065973    0.000679437
     25        8           0.004124927   -0.001670268   -0.001508468
     26        1           0.000963597    0.000523309    0.000354466
     27       29           0.000777303    0.000645714   -0.000171117
     28       17           0.000889270   -0.003340860   -0.001083201
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010388891 RMS     0.002379155
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:23:12 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.015071787 RMS     0.002648374
 Search for a local minimum.
 Step number   1 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26484D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00073   0.00204   0.00261   0.00278   0.00306
     Eigenvalues ---    0.00388   0.01004   0.01933   0.01967   0.02028
     Eigenvalues ---    0.02951   0.03528   0.03717   0.03877   0.04063
     Eigenvalues ---    0.04330   0.04539   0.04577   0.04815   0.04852
     Eigenvalues ---    0.04885   0.04936   0.05103   0.05717   0.05838
     Eigenvalues ---    0.06066   0.06184   0.06866   0.08205   0.08409
     Eigenvalues ---    0.08967   0.09646   0.10221   0.11497   0.12725
     Eigenvalues ---    0.13331   0.13373   0.13534   0.14219   0.14720
     Eigenvalues ---    0.15709   0.15770   0.15899   0.16075   0.17928
     Eigenvalues ---    0.19276   0.20159   0.20704   0.25467   0.25654
     Eigenvalues ---    0.26233   0.26467   0.30142   0.30922   0.33850
     Eigenvalues ---    0.34719   0.36214   0.36290   0.36454   0.36713
     Eigenvalues ---    0.36766   0.36812   0.37263   0.37349   0.37794
     Eigenvalues ---    0.40296   0.45161   0.45699   0.47986   0.48461
     Eigenvalues ---    0.49985   0.52854   0.56207   0.56545   0.66726
     Eigenvalues ---    0.87730   0.90679   0.95064
 RFO step:  Lambda=-2.26230088D-03 EMin= 7.32114305D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.10043960 RMS(Int)=  0.00241303
 Iteration  2 RMS(Cart)=  0.00423607 RMS(Int)=  0.00006079
 Iteration  3 RMS(Cart)=  0.00000687 RMS(Int)=  0.00006069
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006069
 ITry= 1 IFail=0 DXMaxC= 3.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85696   0.00132   0.00000   0.00293   0.00293   2.85988
    R2        2.46916   0.00273   0.00000   0.00469   0.00469   2.47386
    R3        2.28311   0.01039   0.00000   0.01001   0.01001   2.29312
    R4        2.87350   0.00055   0.00000   0.00201   0.00201   2.87552
    R5        2.78143   0.00051   0.00000   0.00071   0.00071   2.78214
    R6        2.05477   0.00070   0.00000   0.00151   0.00151   2.05628
    R7        2.04800   0.00065   0.00000   0.00178   0.00178   2.04978
    R8        2.05052   0.00101   0.00000   0.00215   0.00215   2.05266
    R9        2.04515   0.00063   0.00000   0.00187   0.00187   2.04702
   R10        1.92450  -0.00545   0.00000  -0.01178  -0.01178   1.91272
   R11        1.90521   0.00160   0.00000   0.00335   0.00335   1.90856
   R12        3.80610  -0.00113   0.00000   0.00826   0.00826   3.81436
   R13        1.81469   0.00277   0.00000   0.00484   0.00484   1.81953
   R14        2.04760   0.00094   0.00000   0.00224   0.00224   2.04985
   R15        2.04922   0.00079   0.00000   0.00235   0.00235   2.05157
   R16        2.04585   0.00065   0.00000   0.00194   0.00194   2.04779
   R17        2.88437   0.00085   0.00000   0.00224   0.00224   2.88662
   R18        2.29853   0.00807   0.00000   0.01015   0.01015   2.30869
   R19        1.90738   0.00156   0.00000   0.00286   0.00286   1.91024
   R20        2.84494   0.00056   0.00000   0.00335   0.00335   2.84829
   R21        2.45256   0.00417   0.00000   0.00239   0.00239   2.45495
   R22        1.92156  -0.00581   0.00000  -0.01294  -0.01294   1.90862
   R23        2.77393  -0.00288   0.00000   0.00660   0.00660   2.78054
   R24        3.81474  -0.00271   0.00000   0.01692   0.01692   3.83166
   R25        2.04871   0.00095   0.00000   0.00211   0.00211   2.05081
   R26        1.81471   0.00318   0.00000   0.00645   0.00645   1.82116
   R27        4.37591  -0.00359   0.00000  -0.07214  -0.07214   4.30377
    A1        1.98959  -0.00063   0.00000  -0.00444  -0.00444   1.98515
    A2        2.14502   0.00039   0.00000   0.00511   0.00511   2.15013
    A3        2.14778   0.00024   0.00000  -0.00053  -0.00054   2.14724
    A4        1.98526  -0.00005   0.00000  -0.00200  -0.00200   1.98326
    A5        1.89054  -0.00018   0.00000  -0.00085  -0.00085   1.88969
    A6        1.82054   0.00040   0.00000   0.00808   0.00808   1.82862
    A7        1.97493   0.00018   0.00000   0.00023   0.00023   1.97516
    A8        1.90787   0.00011   0.00000   0.00054   0.00053   1.90840
    A9        1.87546  -0.00048   0.00000  -0.00567  -0.00566   1.86979
   A10        1.90730   0.00011   0.00000   0.00069   0.00069   1.90799
   A11        1.93801   0.00003   0.00000   0.00046   0.00046   1.93847
   A12        1.93023  -0.00008   0.00000  -0.00076  -0.00076   1.92948
   A13        1.89588   0.00005   0.00000   0.00138   0.00138   1.89726
   A14        1.89397  -0.00004   0.00000  -0.00028  -0.00028   1.89369
   A15        1.89760  -0.00008   0.00000  -0.00148  -0.00148   1.89612
   A16        1.92112  -0.00034   0.00000  -0.00230  -0.00238   1.91874
   A17        1.89907   0.00093   0.00000   0.00596   0.00571   1.90478
   A18        1.96543  -0.00017   0.00000   0.00748   0.00727   1.97269
   A19        1.85827  -0.00029   0.00000  -0.00209  -0.00195   1.85632
   A20        1.91810  -0.00023   0.00000  -0.03298  -0.03296   1.88514
   A21        1.89850   0.00011   0.00000   0.02423   0.02405   1.92255
   A22        1.92275   0.00056   0.00000   0.00086   0.00086   1.92362
   A23        1.90101  -0.00008   0.00000   0.00061   0.00060   1.90161
   A24        1.89279  -0.00020   0.00000  -0.00144  -0.00144   1.89135
   A25        1.90436   0.00033   0.00000   0.00096   0.00096   1.90532
   A26        1.90507  -0.00006   0.00000  -0.00065  -0.00065   1.90442
   A27        1.93460   0.00009   0.00000   0.00126   0.00126   1.93586
   A28        1.92537  -0.00008   0.00000  -0.00077  -0.00077   1.92459
   A29        2.13413  -0.00407   0.00000  -0.00178  -0.00178   2.13235
   A30        2.15630   0.00093   0.00000  -0.00849  -0.00850   2.14780
   A31        1.99247   0.00313   0.00000   0.01014   0.01014   2.00260
   A32        1.84511  -0.00145   0.00000   0.00218   0.00210   1.84721
   A33        1.92291   0.00392   0.00000   0.00791   0.00794   1.93084
   A34        1.85847   0.00373   0.00000   0.00488   0.00482   1.86329
   A35        1.94437   0.00283   0.00000  -0.01257  -0.01246   1.93191
   A36        1.90696   0.00703   0.00000   0.02942   0.02924   1.93620
   A37        1.97932  -0.01507   0.00000  -0.02879  -0.02881   1.95052
   A38        1.91580   0.00311   0.00000  -0.00144  -0.00147   1.91433
   A39        1.94517   0.00362   0.00000  -0.00087  -0.00089   1.94427
   A40        1.90874  -0.00234   0.00000   0.00168   0.00168   1.91042
   A41        1.87546  -0.00907   0.00000  -0.00904  -0.00904   1.86642
   A42        1.88117   0.00300   0.00000   0.00789   0.00790   1.88907
   A43        1.93614   0.00165   0.00000   0.00189   0.00191   1.93804
   A44        1.94863  -0.00138   0.00000  -0.00818  -0.00818   1.94045
   A45        1.62665   0.00278   0.00000   0.03361   0.03361   1.66026
   A46        1.64367   0.00158   0.00000   0.02334   0.02334   1.66701
   A47        3.27032   0.00437   0.00000   0.05695   0.05695   3.32727
   A48        3.13915  -0.00284   0.00000   0.00019   0.00019   3.13934
    D1        0.69095   0.00010   0.00000   0.01694   0.01693   0.70789
    D2        2.90300   0.00015   0.00000   0.01509   0.01509   2.91809
    D3       -1.38633  -0.00027   0.00000   0.01215   0.01214  -1.37419
    D4       -2.49246   0.00012   0.00000   0.02050   0.02050  -2.47196
    D5       -0.28041   0.00017   0.00000   0.01865   0.01865  -0.26176
    D6        1.71345  -0.00025   0.00000   0.01571   0.01571   1.72915
    D7        3.07962   0.00006   0.00000   0.00589   0.00588   3.08551
    D8       -0.02008   0.00004   0.00000   0.00217   0.00217  -0.01791
    D9       -3.11482  -0.00017   0.00000   0.00022   0.00022  -3.11460
   D10        1.07733  -0.00033   0.00000  -0.00223  -0.00223   1.07510
   D11       -1.03094  -0.00019   0.00000  -0.00016  -0.00016  -1.03110
   D12        1.00121  -0.00003   0.00000   0.00281   0.00281   1.00402
   D13       -1.08983  -0.00019   0.00000   0.00036   0.00036  -1.08947
   D14        3.08509  -0.00005   0.00000   0.00243   0.00243   3.08752
   D15       -1.08809   0.00037   0.00000   0.00946   0.00946  -1.07863
   D16        3.10406   0.00022   0.00000   0.00701   0.00701   3.11107
   D17        0.99579   0.00035   0.00000   0.00908   0.00908   1.00486
   D18       -1.60624   0.00028   0.00000   0.03986   0.03986  -1.56638
   D19        2.64681   0.00028   0.00000   0.04023   0.04026   2.68708
   D20        0.54061  -0.00039   0.00000   0.00080   0.00077   0.54138
   D21        0.61177   0.00020   0.00000   0.03675   0.03674   0.64851
   D22       -1.41836   0.00021   0.00000   0.03711   0.03714  -1.38122
   D23        2.75862  -0.00046   0.00000  -0.00231  -0.00235   2.75627
   D24        2.71955   0.00013   0.00000   0.03368   0.03368   2.75323
   D25        0.68943   0.00013   0.00000   0.03404   0.03408   0.72351
   D26       -1.41677  -0.00054   0.00000  -0.00538  -0.00541  -1.42219
   D27        1.43128   0.00058   0.00000  -0.03791  -0.03783   1.39345
   D28       -2.70336  -0.00015   0.00000  -0.05980  -0.05962  -2.76298
   D29       -0.67525  -0.00056   0.00000  -0.06685  -0.06710  -0.74235
   D30       -3.09905  -0.00360   0.00000  -0.00238  -0.00238  -3.10143
   D31        1.10848   0.00340   0.00000   0.01034   0.01034   1.11883
   D32       -1.03863   0.00049   0.00000   0.00736   0.00736  -1.03128
   D33        1.09075  -0.00377   0.00000  -0.00452  -0.00453   1.08623
   D34       -0.98490   0.00324   0.00000   0.00820   0.00820  -0.97670
   D35       -3.13201   0.00033   0.00000   0.00521   0.00521  -3.12680
   D36       -1.02141  -0.00369   0.00000  -0.00402  -0.00402  -1.02543
   D37       -3.09706   0.00331   0.00000   0.00870   0.00870  -3.08836
   D38        1.03901   0.00040   0.00000   0.00572   0.00571   1.04472
   D39       -1.83672  -0.00003   0.00000   0.01132   0.01132  -1.82540
   D40        0.28134   0.00063   0.00000   0.00389   0.00391   0.28525
   D41        2.36901  -0.00074   0.00000   0.00547   0.00546   2.37447
   D42        1.27995  -0.00012   0.00000   0.00568   0.00567   1.28562
   D43       -2.88518   0.00055   0.00000  -0.00176  -0.00174  -2.88692
   D44       -0.79750  -0.00083   0.00000  -0.00018  -0.00019  -0.79770
   D45        0.01367   0.00003   0.00000   0.00381   0.00382   0.01748
   D46       -3.10264   0.00020   0.00000   0.00942   0.00941  -3.09323
   D47       -2.53782  -0.00117   0.00000   0.00789   0.00791  -2.52991
   D48        1.64581  -0.00134   0.00000   0.01595   0.01595   1.66176
   D49       -0.40644  -0.00048   0.00000   0.01077   0.01078  -0.39566
   D50       -0.49578   0.00123   0.00000   0.00786   0.00779  -0.48799
   D51       -2.59534   0.00106   0.00000   0.01592   0.01583  -2.57950
   D52        1.63560   0.00192   0.00000   0.01074   0.01066   1.64627
   D53        1.66429   0.00132   0.00000   0.01522   0.01529   1.67958
   D54       -0.43527   0.00115   0.00000   0.02328   0.02334  -0.41193
   D55       -2.48752   0.00201   0.00000   0.01810   0.01817  -2.46935
   D56        1.04679   0.00118   0.00000  -0.05653  -0.05642   0.99037
   D57       -0.93840  -0.00239   0.00000  -0.07560  -0.07588  -1.01428
   D58       -3.11876  -0.00055   0.00000  -0.06087  -0.06069   3.10374
         Item               Value     Threshold  Converged?
 Maximum Force            0.015072     0.000450     NO 
 RMS     Force            0.002648     0.000300     NO 
 Maximum Displacement     0.392438     0.001800     NO 
 RMS     Displacement     0.102093     0.001200     NO 
 Predicted change in Energy=-1.188249D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:23:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.835534    0.434684   -1.435768
      2          6           0       -2.644818    0.225072   -0.174240
      3          6           0       -3.896027   -0.614939   -0.384718
      4          1           0       -4.434676   -0.697676    0.553143
      5          1           0       -3.642619   -1.613118   -0.730120
      6          1           0       -4.547249   -0.150695   -1.115327
      7          7           0       -1.751151   -0.316643    0.862778
      8          1           0       -2.931679    1.226281    0.140936
      9          1           0       -1.748039   -1.327974    0.821751
     10          1           0       -2.112504   -0.069978    1.773059
     11          8           0       -2.565473    0.660146   -2.498839
     12          1           0       -2.001021    0.835359   -3.258961
     13          8           0       -0.622209    0.435735   -1.454188
     14          1           0        3.482598    0.407765   -2.053026
     15          6           0        2.840098   -0.427728   -1.796530
     16          8           0        0.779201   -1.630698    0.513014
     17          1           0        2.551794    0.837858    1.223991
     18          1           0        1.855030   -0.258097   -2.220193
     19          1           0        3.261811   -1.327826   -2.228115
     20          6           0        1.920483   -1.747021    0.092886
     21          1           0        2.273894    1.443554   -0.244034
     22          7           0        2.129464    0.625518    0.330469
     23          6           0        2.765356   -0.554613   -0.276114
     24          1           0        1.890084   -3.623182    0.106344
     25          8           0        2.488822   -2.898281   -0.105267
     26          1           0        3.762642   -0.708365    0.123304
     27         29           0        0.154552    0.321459    0.674761
     28         17           0       -0.213773    2.350131    1.642043
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513385   0.000000
     3  C    2.540088   1.521657   0.000000
     4  H    3.463170   2.141061   1.084699   0.000000
     5  H    2.820814   2.164151   1.086223   1.764129   0.000000
     6  H    2.792624   2.155478   1.083237   1.759447   1.762221
     7  N    2.419695   1.472244   2.499143   2.728070   2.792100
     8  H    2.077055   1.088138   2.143914   2.475990   3.053909
     9  H    2.865487   2.051381   2.564730   2.772625   2.465572
    10  H    3.260057   2.040193   2.852005   2.697162   3.314881
    11  O    1.309108   2.366294   2.804590   3.827819   3.075116
    12  H    1.874022   3.209740   3.735731   4.775459   3.883931
    13  O    1.213465   2.402831   3.600773   4.455211   3.720881
    14  H    5.353901   6.411587   7.633694   8.408172   7.523481
    15  C    4.768169   5.756934   6.885030   7.649587   6.675927
    16  O    3.860103   3.954758   4.867797   5.296854   4.593276
    17  H    5.146408   5.416211   6.802423   7.184613   6.942376
    18  H    3.836083   4.966691   6.047393   6.888035   5.854959
    19  H    5.451346   6.443459   7.425696   8.207825   7.070822
    20  C    4.604811   4.980210   5.944872   6.457632   5.625244
    21  H    4.396071   5.067869   6.505775   7.086979   6.677173
    22  N    4.344792   4.817558   6.193284   6.699878   6.281185
    23  C    4.846823   5.467017   6.662541   7.249041   6.510660
    24  H    5.720543   5.954253   6.539858   6.982894   5.945656
    25  O    5.619514   6.009522   6.786607   7.294587   6.295765
    26  H    5.922571   6.481928   7.676068   8.208587   7.508981
    27  Cu   2.903032   2.926870   4.290282   4.702599   4.487180
    28  Cl   3.971394   3.704692   5.143772   5.318914   5.752520
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429081   0.000000
     8  H    2.466642   2.072515   0.000000
     9  H    3.601921   1.012168   2.896331   0.000000
    10  H    3.778527   1.009967   2.239456   1.618758   0.000000
    11  O    2.549315   3.594121   2.724523   3.955647   4.357451
    12  H    3.471418   4.286989   3.546582   4.625605   5.114029
    13  O    3.983047   2.684942   2.915997   3.091612   3.590523
    14  H    8.103678   6.034800   6.828352   6.215842   6.795023
    15  C    7.423859   5.306960   6.308957   5.358810   6.115409
    16  O    5.763070   2.872587   4.698022   2.563962   3.519307
    17  H    7.539632   4.469752   5.602889   4.831272   4.783443
    18  H    6.497803   4.744753   5.539936   4.835304   5.632298
    19  H    7.975296   5.975441   7.105996   5.865175   6.817246
    20  C    6.770494   4.014924   5.690898   3.763629   4.679791
    21  H    7.058949   4.530376   5.224309   4.999321   5.059638
    22  N    6.875415   4.028672   5.100197   4.369499   4.534212
    23  C    7.371676   4.663961   5.983454   4.708941   5.312956
    24  H    7.415517   4.976342   6.838705   4.360702   5.605704
    25  O    7.620744   5.057602   6.815751   4.612615   5.718358
    26  H    8.420184   5.576933   6.968293   5.589217   6.135681
    27  Cu   5.053145   2.018471   3.260137   2.522318   2.549319
    28  Cl   5.712813   3.175290   3.302026   4.068821   3.078843
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962855   0.000000
    13  O    2.217641   2.306085   0.000000
    14  H    6.069729   5.630915   4.148353   0.000000
    15  C    5.558499   5.212536   3.584737   1.084733   0.000000
    16  O    5.050353   5.295174   3.178676   4.248322   3.320907
    17  H    6.330677   6.389444   4.172367   3.433688   3.287610
    18  H    4.523457   4.140510   2.684191   1.766436   1.085645
    19  H    6.162999   5.782683   4.335288   1.758317   1.083643
    20  C    5.712731   5.769035   3.690955   3.418807   2.481153
    21  H    5.396049   5.266364   3.296602   2.409621   2.496503
    22  N    5.481662   5.476217   3.285228   2.749442   2.477590
    23  C    5.902023   5.792042   3.720785   2.144300   1.527531
    24  H    6.707150   6.807685   5.022119   4.842263   3.838539
    25  O    6.628535   6.636607   4.755393   3.963747   3.014531
    26  H    6.985234   6.858762   4.798371   2.461825   2.148396
    27  Cu   4.193445   4.514949   2.269106   4.303971   3.725684
    28  Cl   5.053063   5.432185   3.663111   5.575795   5.372748
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.121112   0.000000
    18  H    3.242200   3.680897   0.000000
    19  H    3.710642   4.136586   1.767318   0.000000
    20  C    1.221705   2.891288   2.751638   2.713287   0.000000
    21  H    3.501178   1.612202   2.641262   3.548676   3.227720
    22  N    2.635724   1.010858   2.713294   3.412347   2.393545
    23  C    2.392800   2.057887   2.167039   2.157460   1.507251
    24  H    2.317204   4.646274   4.091185   3.549646   1.876456
    25  O    2.216267   3.966059   3.441682   2.751421   1.299105
    26  H    3.146981   2.251327   3.055111   2.482686   2.115013
    27  Cu   2.056031   2.512985   3.407091   4.560909   2.781313
    28  Cl   4.255315   3.179639   5.098987   6.370650   4.872534
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009998   0.000000
    23  C    2.057968   1.471397   0.000000
    24  H    5.093317   4.261336   3.213797   0.000000
    25  O    4.349365   3.568776   2.366102   0.963716   0.000000
    26  H    2.642360   2.118828   1.085244   3.464522   2.543736
    27  Cu   2.568052   2.027626   2.913411   4.346879   4.052652
    28  Cl   3.250794   3.191439   4.581711   6.516522   6.156537
                   26         27         28
    26  H    0.000000
    27  Cu   3.792487   0.000000
    28  Cl   5.241455   2.277457   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.85D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.920618   -0.976143    0.897941
      2          6           0        2.574272   -0.430553   -0.353219
      3          6           0        3.540597   -1.404711   -1.010997
      4          1           0        3.987232   -0.934955   -1.880721
      5          1           0        3.028437   -2.308699   -1.327823
      6          1           0        4.331887   -1.677948   -0.323535
      7          7           0        1.514089    0.036131   -1.261911
      8          1           0        3.120758    0.449290   -0.019642
      9          1           0        1.223030   -0.719298   -1.869443
     10          1           0        1.886886    0.757060   -1.863008
     11          8           0        2.734695   -1.658225    1.663321
     12          1           0        2.281366   -1.937718    2.465485
     13          8           0        0.760909   -0.766436    1.187072
     14          1           0       -3.145801   -0.438711    2.543185
     15          6           0       -2.782995   -0.986118    1.679840
     16          8           0       -1.267006   -0.683076   -1.259270
     17          1           0       -2.289138    1.894260    0.173883
     18          1           0       -1.771512   -1.327071    1.878022
     19          1           0       -3.423921   -1.846427    1.526982
     20          6           0       -2.372169   -0.839873   -0.762690
     21          1           0       -1.779079    1.297546    1.582062
     22          7           0       -1.903075    1.066352    0.606731
     23          6           0       -2.820840   -0.073731    0.455312
     24          1           0       -2.881814   -2.187960   -1.964359
     25          8           0       -3.236621   -1.698168   -1.214050
     26          1           0       -3.838296    0.264665    0.287903
     27         29           0       -0.117232    0.717537   -0.287897
     28         17           0        0.770581    2.759060    0.192504
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6643370      0.3794174      0.3185055
 Leave Link  202 at Thu Jul  1 10:23:12 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1583.9631303728 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2138
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    289.806 Ang**2
 GePol: Cavity volume                                =    303.608 Ang**3
 Leave Link  301 at Thu Jul  1 10:23:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.59D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:23:13 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:23:13 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999909    0.008838   -0.003417   -0.009622 Ang=   1.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.06040680865    
 Leave Link  401 at Thu Jul  1 10:23:17 2021, MaxMem=  4294967296 cpu:        52.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13713132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   1895   1208.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2104.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.79D-13 for   1185   1177.
 E= -2747.58049750338    
 DIIS: error= 4.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58049750338     IErMin= 1 ErrMin= 4.08D-03
 ErrMax= 4.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-02 BMatP= 8.61D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.08D-03 MaxDP=6.74D-01              OVMax= 2.29D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.37D-03    CP:  9.54D-01
 E= -2747.59978313157     Delta-E=       -0.019285628187 Rises=F Damp=F
 DIIS: error= 7.23D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59978313157     IErMin= 2 ErrMin= 7.23D-04
 ErrMax= 7.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 8.61D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03
 Coeff-Com: -0.556D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.552D-01 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.92D-04 MaxDP=1.17D-01 DE=-1.93D-02 OVMax= 9.06D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.98D-04    CP:  9.50D-01  1.02D+00
 E= -2747.60035503527     Delta-E=       -0.000571903706 Rises=F Damp=F
 DIIS: error= 6.25D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60035503527     IErMin= 3 ErrMin= 6.25D-04
 ErrMax= 6.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 2.05D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03
 Coeff-Com: -0.445D-01 0.527D+00 0.518D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.442D-01 0.523D+00 0.521D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.57D-04 MaxDP=4.64D-02 DE=-5.72D-04 OVMax= 5.90D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.53D-04    CP:  9.53D-01  1.03D+00  8.84D-01
 E= -2747.60066211265     Delta-E=       -0.000307077372 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60066211265     IErMin= 4 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.71D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.229D-02-0.550D-01 0.165D+00 0.892D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.229D-02-0.549D-01 0.165D+00 0.892D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=3.80D-02 DE=-3.07D-04 OVMax= 2.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.56D-01  1.02D+00  1.06D+00  1.07D+00
 E= -2747.60070719744     Delta-E=       -0.000045084790 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60070719744     IErMin= 5 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.17D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com:  0.127D-02-0.500D-01 0.406D-01 0.373D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.127D-02-0.500D-01 0.405D-01 0.372D+00 0.636D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.70D-05 MaxDP=1.08D-02 DE=-4.51D-05 OVMax= 1.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.15D-05    CP:  9.56D-01  1.02D+00  1.07D+00  1.24D+00  7.98D-01
 E= -2747.60072091329     Delta-E=       -0.000013715849 Rises=F Damp=F
 DIIS: error= 9.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60072091329     IErMin= 6 ErrMin= 9.41D-05
 ErrMax= 9.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.991D-02-0.208D-01-0.428D-01 0.262D+00 0.811D+00
 Coeff:      0.113D-02-0.991D-02-0.208D-01-0.428D-01 0.262D+00 0.811D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.57D-05 MaxDP=9.70D-03 DE=-1.37D-05 OVMax= 1.65D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.18D-05    CP:  9.56D-01  1.02D+00  1.11D+00  1.27D+00  9.82D-01
                    CP:  1.27D+00
 E= -2747.60073506946     Delta-E=       -0.000014156172 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60073506946     IErMin= 7 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-03 0.406D-01-0.465D-01-0.349D+00-0.386D+00 0.351D+00
 Coeff-Com:  0.139D+01
 Coeff:     -0.683D-03 0.406D-01-0.465D-01-0.349D+00-0.386D+00 0.351D+00
 Coeff:      0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=2.46D-02 DE=-1.42D-05 OVMax= 3.53D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  9.58D-01  1.02D+00  1.17D+00  1.50D+00  1.24D+00
                    CP:  2.73D+00  1.95D+00
 E= -2747.60075950190     Delta-E=       -0.000024432439 Rises=F Damp=F
 DIIS: error= 6.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60075950190     IErMin= 8 ErrMin= 6.32D-05
 ErrMax= 6.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 7.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.238D-01 0.494D-02-0.648D-01-0.374D+00-0.750D+00
 Coeff-Com:  0.546D+00 0.162D+01
 Coeff:     -0.134D-02 0.238D-01 0.494D-02-0.648D-01-0.374D+00-0.750D+00
 Coeff:      0.546D+00 0.162D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=3.33D-02 DE=-2.44D-05 OVMax= 5.41D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.49D-05    CP:  9.60D-01  1.01D+00  1.26D+00  1.74D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00
 E= -2747.60078392915     Delta-E=       -0.000024427254 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60078392915     IErMin= 9 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 4.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-04-0.193D-01 0.322D-01 0.220D+00 0.126D+00-0.510D+00
 Coeff-Com: -0.796D+00 0.613D+00 0.133D+01
 Coeff:     -0.331D-04-0.193D-01 0.322D-01 0.220D+00 0.126D+00-0.510D+00
 Coeff:     -0.796D+00 0.613D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-04 MaxDP=2.71D-02 DE=-2.44D-05 OVMax= 4.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  9.62D-01  1.00D+00  1.33D+00  1.95D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.60079349583     Delta-E=       -0.000009566675 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60079349583     IErMin=10 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-03-0.123D-01 0.907D-02 0.885D-01 0.131D+00 0.143D-01
 Coeff-Com: -0.406D+00-0.179D+00 0.451D+00 0.902D+00
 Coeff:      0.300D-03-0.123D-01 0.907D-02 0.885D-01 0.131D+00 0.143D-01
 Coeff:     -0.406D+00-0.179D+00 0.451D+00 0.902D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.02D-05 MaxDP=8.13D-03 DE=-9.57D-06 OVMax= 1.37D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.50D-06    CP:  9.62D-01  1.00D+00  1.35D+00  2.01D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.37D+00
 E= -2747.60079423264     Delta-E=       -0.000000736811 Rises=F Damp=F
 DIIS: error= 5.25D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60079423264     IErMin=11 ErrMin= 5.25D-06
 ErrMax= 5.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 2.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-04 0.666D-03-0.302D-02-0.151D-01-0.115D-03 0.764D-01
 Coeff-Com:  0.328D-01-0.967D-01-0.115D+00 0.140D+00 0.980D+00
 Coeff:      0.482D-04 0.666D-03-0.302D-02-0.151D-01-0.115D-03 0.764D-01
 Coeff:      0.328D-01-0.967D-01-0.115D+00 0.140D+00 0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.15D-03 DE=-7.37D-07 OVMax= 2.74D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.44D+00
                    CP:  1.41D+00
 E= -2747.60079430407     Delta-E=       -0.000000071434 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60079430407     IErMin=12 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 4.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-04 0.266D-02-0.315D-02-0.231D-01-0.276D-01 0.392D-01
 Coeff-Com:  0.778D-01 0.124D-02-0.140D+00-0.105D+00 0.469D+00 0.709D+00
 Coeff:     -0.371D-04 0.266D-02-0.315D-02-0.231D-01-0.276D-01 0.392D-01
 Coeff:      0.778D-01 0.124D-02-0.140D+00-0.105D+00 0.469D+00 0.709D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=4.89D-04 DE=-7.14D-08 OVMax= 9.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.45D+00
                    CP:  1.57D+00  1.32D+00
 E= -2747.60079433570     Delta-E=       -0.000000031634 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60079433570     IErMin=13 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 3.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.473D-05 0.870D-03 0.421D-02-0.513D-02-0.216D-01
 Coeff-Com: -0.150D-01 0.490D-01 0.277D-01-0.682D-01-0.338D+00 0.107D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.239D-04 0.473D-05 0.870D-03 0.421D-02-0.513D-02-0.216D-01
 Coeff:     -0.150D-01 0.490D-01 0.277D-01-0.682D-01-0.338D+00 0.107D+00
 Coeff:      0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=3.88D-04 DE=-3.16D-08 OVMax= 1.45D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.54D-07    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.47D+00
                    CP:  1.69D+00  1.70D+00  1.88D+00
 E= -2747.60079437336     Delta-E=       -0.000000037653 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60079437336     IErMin=14 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-09 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-04-0.255D-02 0.313D-02 0.219D-01 0.285D-01-0.458D-01
 Coeff-Com: -0.650D-01-0.419D-02 0.138D+00 0.924D-01-0.514D+00-0.721D+00
 Coeff-Com:  0.151D+00 0.192D+01
 Coeff:      0.336D-04-0.255D-02 0.313D-02 0.219D-01 0.285D-01-0.458D-01
 Coeff:     -0.650D-01-0.419D-02 0.138D+00 0.924D-01-0.514D+00-0.721D+00
 Coeff:      0.151D+00 0.192D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.17D-06 MaxDP=3.68D-04 DE=-3.77D-08 OVMax= 2.86D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.49D+00
                    CP:  1.85D+00  2.49D+00  2.53D+00  2.46D+00
 E= -2747.60079442321     Delta-E=       -0.000000049849 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60079442321     IErMin=15 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 9.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-04-0.589D-03 0.319D-03 0.255D-02 0.113D-01-0.421D-02
 Coeff-Com: -0.213D-03-0.316D-01 0.212D-01 0.529D-01 0.204D-01-0.275D+00
 Coeff-Com: -0.620D+00 0.535D+00 0.129D+01
 Coeff:      0.204D-04-0.589D-03 0.319D-03 0.255D-02 0.113D-01-0.421D-02
 Coeff:     -0.213D-03-0.316D-01 0.212D-01 0.529D-01 0.204D-01-0.275D+00
 Coeff:     -0.620D+00 0.535D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=2.98D-04 DE=-4.98D-08 OVMax= 2.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.50D+00
                    CP:  1.95D+00  3.00D+00  2.81D+00  3.00D+00  1.90D+00
 E= -2747.60079444062     Delta-E=       -0.000000017410 Rises=F Damp=F
 DIIS: error= 5.38D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60079444062     IErMin=16 ErrMin= 5.38D-07
 ErrMax= 5.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-10 BMatP= 3.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05 0.541D-03-0.776D-03-0.540D-02-0.416D-02 0.102D-01
 Coeff-Com:  0.194D-01-0.952D-02-0.309D-01-0.928D-02 0.150D+00 0.121D+00
 Coeff-Com: -0.231D+00-0.413D+00 0.438D+00 0.965D+00
 Coeff:     -0.375D-05 0.541D-03-0.776D-03-0.540D-02-0.416D-02 0.102D-01
 Coeff:      0.194D-01-0.952D-02-0.309D-01-0.928D-02 0.150D+00 0.121D+00
 Coeff:     -0.231D+00-0.413D+00 0.438D+00 0.965D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.14D-04 DE=-1.74D-08 OVMax= 7.66D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.17D-07    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.50D+00
                    CP:  1.95D+00  3.00D+00  2.84D+00  3.00D+00  2.25D+00
                    CP:  1.73D+00
 E= -2747.60079444280     Delta-E=       -0.000000002183 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60079444280     IErMin=17 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 7.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-05 0.255D-03-0.285D-03-0.206D-02-0.273D-02 0.254D-02
 Coeff-Com:  0.727D-02 0.107D-02-0.121D-01-0.108D-01 0.467D-01 0.884D-01
 Coeff-Com:  0.385D-01-0.222D+00-0.113D+00 0.273D+00 0.905D+00
 Coeff:     -0.404D-05 0.255D-03-0.285D-03-0.206D-02-0.273D-02 0.254D-02
 Coeff:      0.727D-02 0.107D-02-0.121D-01-0.108D-01 0.467D-01 0.884D-01
 Coeff:      0.385D-01-0.222D+00-0.113D+00 0.273D+00 0.905D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.48D-07 MaxDP=9.13D-05 DE=-2.18D-09 OVMax= 1.46D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.49D+00
                    CP:  1.94D+00  3.00D+00  2.70D+00  3.00D+00  2.43D+00
                    CP:  1.99D+00  1.33D+00
 E= -2747.60079444295     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 7.74D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60079444295     IErMin=18 ErrMin= 7.74D-08
 ErrMax= 7.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-06-0.666D-04 0.110D-03 0.706D-03 0.609D-03-0.227D-02
 Coeff-Com: -0.164D-02 0.123D-02 0.438D-02 0.101D-03-0.222D-01-0.688D-02
 Coeff-Com:  0.615D-01 0.434D-01-0.127D+00-0.171D+00 0.172D+00 0.105D+01
 Coeff:      0.149D-06-0.666D-04 0.110D-03 0.706D-03 0.609D-03-0.227D-02
 Coeff:     -0.164D-02 0.123D-02 0.438D-02 0.101D-03-0.222D-01-0.688D-02
 Coeff:      0.615D-01 0.434D-01-0.127D+00-0.171D+00 0.172D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.74D-07 MaxDP=5.95D-05 DE=-1.53D-10 OVMax= 5.27D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.49D+00
                    CP:  1.93D+00  3.00D+00  2.61D+00  3.00D+00  2.51D+00
                    CP:  2.13D+00  1.54D+00  1.67D+00
 E= -2747.60079444303     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.93D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60079444303     IErMin=19 ErrMin= 5.93D-08
 ErrMax= 5.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 4.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-06-0.497D-04 0.632D-04 0.419D-03 0.522D-03-0.728D-03
 Coeff-Com: -0.141D-02 0.751D-04 0.260D-02 0.158D-02-0.123D-01-0.181D-01
 Coeff-Com:  0.142D-02 0.454D-01 0.101D-01-0.655D-01-0.165D+00 0.114D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.626D-06-0.497D-04 0.632D-04 0.419D-03 0.522D-03-0.728D-03
 Coeff:     -0.141D-02 0.751D-04 0.260D-02 0.158D-02-0.123D-01-0.181D-01
 Coeff:      0.142D-02 0.454D-01 0.101D-01-0.655D-01-0.165D+00 0.114D+00
 Coeff:      0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=2.78D-05 DE=-7.46D-11 OVMax= 2.62D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.62D-08    CP:  9.63D-01  1.00D+00  1.36D+00  2.03D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.49D+00
                    CP:  1.92D+00  3.00D+00  2.60D+00  3.00D+00  2.53D+00
                    CP:  2.18D+00  1.60D+00  1.93D+00  1.35D+00
 E= -2747.60079444307     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 5.06D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60079444307     IErMin=20 ErrMin= 5.06D-08
 ErrMax= 5.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 8.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-06 0.288D-04-0.409D-04-0.267D-03-0.342D-03 0.827D-03
 Coeff-Com:  0.560D-03-0.426D-04-0.183D-02-0.551D-03 0.809D-02 0.636D-02
 Coeff-Com: -0.147D-01-0.216D-01 0.273D-01 0.581D-01 0.291D-02-0.290D+00
 Coeff-Com: -0.304D+00 0.153D+01
 Coeff:     -0.213D-06 0.288D-04-0.409D-04-0.267D-03-0.342D-03 0.827D-03
 Coeff:      0.560D-03-0.426D-04-0.183D-02-0.551D-03 0.809D-02 0.636D-02
 Coeff:     -0.147D-01-0.216D-01 0.273D-01 0.581D-01 0.291D-02-0.290D+00
 Coeff:     -0.304D+00 0.153D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.61D-08 MaxDP=1.06D-05 DE=-4.00D-11 OVMax= 2.32D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60079444297     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60079444307     IErMin=20 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 4.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-05-0.126D-04-0.576D-04-0.121D-03 0.196D-03 0.121D-03
 Coeff-Com:  0.843D-04-0.577D-03-0.147D-03 0.352D-02 0.537D-02-0.480D-03
 Coeff-Com: -0.126D-01-0.596D-02 0.183D-01 0.631D-01-0.299D-01-0.431D+00
 Coeff-Com:  0.176D-01 0.137D+01
 Coeff:      0.688D-05-0.126D-04-0.576D-04-0.121D-03 0.196D-03 0.121D-03
 Coeff:      0.843D-04-0.577D-03-0.147D-03 0.352D-02 0.537D-02-0.480D-03
 Coeff:     -0.126D-01-0.596D-02 0.183D-01 0.631D-01-0.299D-01-0.431D+00
 Coeff:      0.176D-01 0.137D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=3.41D-05 DE= 9.82D-11 OVMax= 2.27D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00
 E= -2747.60079444287     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60079444307     IErMin=20 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-05 0.676D-05 0.186D-04-0.191D-03 0.135D-03-0.111D-05
 Coeff-Com:  0.147D-03-0.836D-04-0.996D-03 0.560D-03 0.544D-02 0.174D-02
 Coeff-Com: -0.127D-01-0.162D-01 0.177D-01 0.116D+00 0.287D-01-0.731D+00
 Coeff-Com:  0.311D+00 0.128D+01
 Coeff:      0.180D-05 0.676D-05 0.186D-04-0.191D-03 0.135D-03-0.111D-05
 Coeff:      0.147D-03-0.836D-04-0.996D-03 0.560D-03 0.544D-02 0.174D-02
 Coeff:     -0.127D-01-0.162D-01 0.177D-01 0.116D+00 0.287D-01-0.731D+00
 Coeff:      0.311D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.63D-05 DE= 1.04D-10 OVMax= 2.21D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.00D+00  1.60D+00
 E= -2747.60079444287     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60079444307     IErMin=20 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 1.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.494D-04-0.671D-04 0.165D-03-0.165D-03 0.104D-03
 Coeff-Com: -0.358D-04-0.145D-02-0.290D-02-0.898D-03 0.602D-02 0.681D-02
 Coeff-Com: -0.761D-02-0.454D-01 0.658D-02 0.316D+00 0.605D-02-0.104D+01
 Coeff-Com:  0.112D-01 0.175D+01
 Coeff:     -0.190D-04 0.494D-04-0.671D-04 0.165D-03-0.165D-03 0.104D-03
 Coeff:     -0.358D-04-0.145D-02-0.290D-02-0.898D-03 0.602D-02 0.681D-02
 Coeff:     -0.761D-02-0.454D-01 0.658D-02 0.316D+00 0.605D-02-0.104D+01
 Coeff:      0.112D-01 0.175D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=9.24D-06 DE=-8.19D-12 OVMax= 2.67D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.77D+00  3.00D+00
 E= -2747.60079444289     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60079444307     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 6.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-05 0.711D-04-0.616D-04-0.238D-04-0.252D-04 0.730D-04
 Coeff-Com:  0.248D-03-0.853D-03-0.308D-02-0.215D-03 0.831D-02 0.870D-02
 Coeff-Com: -0.162D-01-0.633D-01 0.292D-01 0.383D+00-0.305D+00-0.667D+00
 Coeff-Com:  0.235D+00 0.139D+01
 Coeff:      0.423D-05 0.711D-04-0.616D-04-0.238D-04-0.252D-04 0.730D-04
 Coeff:      0.248D-03-0.853D-03-0.308D-02-0.215D-03 0.831D-02 0.870D-02
 Coeff:     -0.162D-01-0.633D-01 0.292D-01 0.383D+00-0.305D+00-0.667D+00
 Coeff:      0.235D+00 0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.02D-08 MaxDP=9.83D-06 DE=-1.55D-11 OVMax= 1.81D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  2.06D+00  3.00D+00  2.23D+00
 E= -2747.60079444299     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.60079444307     IErMin=20 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 2.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-04-0.424D-04-0.104D-04-0.404D-04 0.736D-04 0.558D-03
 Coeff-Com:  0.375D-03-0.115D-02-0.146D-02 0.146D-02 0.492D-02 0.558D-02
 Coeff-Com: -0.225D-01-0.725D-01 0.116D+00 0.185D+00-0.202D+00-0.425D+00
 Coeff-Com:  0.419D+00 0.991D+00
 Coeff:      0.450D-04-0.424D-04-0.104D-04-0.404D-04 0.736D-04 0.558D-03
 Coeff:      0.375D-03-0.115D-02-0.146D-02 0.146D-02 0.492D-02 0.558D-02
 Coeff:     -0.225D-01-0.725D-01 0.116D+00 0.185D+00-0.202D+00-0.425D+00
 Coeff:      0.419D+00 0.991D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.72D-08 MaxDP=7.26D-06 DE=-9.82D-11 OVMax= 6.70D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.16D-09    CP:  1.00D+00  2.28D+00  3.00D+00  2.72D+00  1.21D+00
 E= -2747.60079444286     Delta-E=        0.000000000131 Rises=F Damp=F
 DIIS: error= 1.16D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.60079444307     IErMin=20 ErrMin= 1.16D-09
 ErrMax= 1.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-15 BMatP= 5.12D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-05 0.101D-04-0.160D-04-0.638D-07 0.255D-03 0.524D-03
 Coeff-Com:  0.269D-03-0.116D-02-0.112D-02 0.115D-02 0.623D-02-0.884D-03
 Coeff-Com: -0.417D-01-0.101D-01 0.135D+00 0.300D-01-0.202D+00-0.756D-01
 Coeff-Com:  0.293D+00 0.865D+00
 Coeff:     -0.755D-05 0.101D-04-0.160D-04-0.638D-07 0.255D-03 0.524D-03
 Coeff:      0.269D-03-0.116D-02-0.112D-02 0.115D-02 0.623D-02-0.884D-03
 Coeff:     -0.417D-01-0.101D-01 0.135D+00 0.300D-01-0.202D+00-0.756D-01
 Coeff:      0.293D+00 0.865D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.38D-06 DE= 1.31D-10 OVMax= 1.26D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.26D-09    CP:  1.00D+00  2.34D+00  3.00D+00  2.88D+00  1.22D+00
                    CP:  1.51D+00
 E= -2747.60079444286     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 5.44D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.60079444307     IErMin=20 ErrMin= 5.44D-10
 ErrMax= 5.44D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 9.52D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.28D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.33D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.64D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.64D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.00D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.330D-04-0.948D-04 0.827D-04 0.233D-03-0.305D-03-0.219D-02
 Coeff-Com: -0.170D-02 0.439D-02 0.106D-01 0.447D-02-0.174D-01-0.364D-01
 Coeff-Com:  0.153D-01 0.257D+00 0.766D+00
 Coeff:      0.330D-04-0.948D-04 0.827D-04 0.233D-03-0.305D-03-0.219D-02
 Coeff:     -0.170D-02 0.439D-02 0.106D-01 0.447D-02-0.174D-01-0.364D-01
 Coeff:      0.153D-01 0.257D+00 0.766D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=4.40D-07 DE= 0.00D+00 OVMax= 1.38D-08

 Error on total polarization charges =  0.01410
 SCF Done:  E(UBHandHLYP) =  -2747.60079444     A.U. after   27 cycles
            NFock= 27  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739229524512D+03 PE=-9.675125194149D+03 EE= 2.604331744821D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:27:23 2021, MaxMem=  4294967296 cpu:      3901.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15285902D+03


 **** Warning!!: The largest beta MO coefficient is  0.15360337D+03

 Leave Link  801 at Thu Jul  1 10:27:23 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:27:25 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:27:25 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:31:56 2021, MaxMem=  4294967296 cpu:      4280.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+01 3.76D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-01 1.50D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 5.98D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-05 5.62D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-07 3.30D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-09 4.44D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-11 3.17D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-13 2.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-15 4.43D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.61D-15 3.52D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D-15 3.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:50:37 2021, MaxMem=  4294967296 cpu:     17861.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Thu Jul  1 10:50:46 2021, MaxMem=  4294967296 cpu:       140.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:50:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:54:29 2021, MaxMem=  4294967296 cpu:      3544.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.71128219D+00-3.13117566D+00-8.57018855D-01
 Polarizability= 1.69959411D+02 4.22314910D+00 1.53219959D+02
                -5.88228432D+00 2.71395378D+00 1.42995712D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000249231   -0.000103980    0.000034395
      2        6          -0.000001107    0.000064092    0.000115325
      3        6          -0.000022932    0.000073839    0.000015686
      4        1           0.000027348   -0.000029185    0.000002748
      5        1          -0.000077231   -0.000130876   -0.000055241
      6        1          -0.000029823   -0.000032662    0.000003461
      7        7          -0.000762822    0.000608328   -0.000029761
      8        1           0.000111584    0.000011155    0.000033028
      9        1           0.000177359    0.000052867   -0.000165842
     10        1           0.000000397   -0.000170451    0.000014771
     11        8          -0.000061909    0.000091711   -0.000110838
     12        1           0.000007559    0.000026427   -0.000003361
     13        8           0.000165602   -0.000196436    0.000129068
     14        1           0.000072550    0.000006145   -0.000017127
     15        6           0.000036007    0.000011210   -0.000014460
     16        8           0.000942742   -0.001544994   -0.000228286
     17        1           0.000069911    0.000111903   -0.000118890
     18        1          -0.000032585    0.000027320   -0.000020062
     19        1           0.000000490    0.000017411   -0.000011964
     20        6           0.000395980   -0.000144635   -0.000297025
     21        1           0.000007385    0.000021198   -0.000031738
     22        7          -0.000159654   -0.000267196   -0.000011750
     23        6           0.000063538   -0.000099211    0.000122930
     24        1          -0.000066519   -0.000031554    0.000024688
     25        8           0.000049329   -0.000028391   -0.000011029
     26        1          -0.000016766   -0.000003266    0.000083513
     27       29          -0.000679635    0.001222672    0.000426420
     28       17           0.000032434    0.000436558    0.000121342
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001544994 RMS     0.000297158
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:54:29 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006824076 RMS     0.000945142
 Search for a local minimum.
 Step number   2 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94514D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.99D-04 DEPred=-1.19D-03 R= 8.41D-01
 TightC=F SS=  1.41D+00  RLast= 2.25D-01 DXNew= 5.0454D-01 6.7403D-01
 Trust test= 8.41D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00133   0.00166   0.00283   0.00292   0.00400
     Eigenvalues ---    0.00477   0.01065   0.01884   0.01975   0.02021
     Eigenvalues ---    0.02711   0.03253   0.03857   0.03923   0.04069
     Eigenvalues ---    0.04374   0.04509   0.04553   0.04802   0.04846
     Eigenvalues ---    0.04873   0.04966   0.05287   0.05613   0.05799
     Eigenvalues ---    0.05991   0.06060   0.06608   0.08013   0.08434
     Eigenvalues ---    0.08951   0.09765   0.10823   0.11000   0.12688
     Eigenvalues ---    0.13163   0.13338   0.13416   0.14050   0.14669
     Eigenvalues ---    0.15791   0.15819   0.15994   0.16105   0.17785
     Eigenvalues ---    0.19015   0.20165   0.20819   0.24892   0.25602
     Eigenvalues ---    0.26020   0.26134   0.30358   0.30890   0.33953
     Eigenvalues ---    0.35001   0.36029   0.36060   0.36197   0.36475
     Eigenvalues ---    0.36537   0.36683   0.36875   0.37131   0.37357
     Eigenvalues ---    0.42558   0.47072   0.47649   0.47783   0.47831
     Eigenvalues ---    0.49734   0.52846   0.55196   0.55667   0.70162
     Eigenvalues ---    0.85662   0.89133   1.33052
 RFO step:  Lambda=-1.56976275D-04 EMin= 1.33341602D-03
 Quintic linear search produced a step of -0.14255.
 Iteration  1 RMS(Cart)=  0.03450968 RMS(Int)=  0.00032727
 Iteration  2 RMS(Cart)=  0.00074746 RMS(Int)=  0.00000932
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00000932
 ITry= 1 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85988  -0.00013  -0.00042  -0.00011  -0.00053   2.85936
    R2        2.47386   0.00015  -0.00067   0.00040  -0.00027   2.47359
    R3        2.29312   0.00016  -0.00143   0.00203   0.00060   2.29372
    R4        2.87552   0.00017  -0.00029   0.00061   0.00033   2.87584
    R5        2.78214  -0.00011  -0.00010  -0.00061  -0.00071   2.78143
    R6        2.05628  -0.00001  -0.00022   0.00005  -0.00016   2.05612
    R7        2.04978  -0.00001  -0.00025   0.00025   0.00000   2.04978
    R8        2.05266   0.00013  -0.00031   0.00072   0.00041   2.05308
    R9        2.04702   0.00000  -0.00027   0.00037   0.00010   2.04712
   R10        1.91272  -0.00005   0.00168  -0.00149   0.00019   1.91291
   R11        1.90856  -0.00003  -0.00048   0.00043  -0.00005   1.90851
   R12        3.81436   0.00060  -0.00118  -0.00009  -0.00126   3.81309
   R13        1.81953   0.00001  -0.00069   0.00078   0.00009   1.81963
   R14        2.04985   0.00005  -0.00032   0.00037   0.00005   2.04989
   R15        2.05157   0.00004  -0.00033   0.00071   0.00038   2.05195
   R16        2.04779  -0.00001  -0.00028   0.00018  -0.00010   2.04769
   R17        2.88662   0.00006  -0.00032   0.00023  -0.00009   2.88653
   R18        2.30869  -0.00111  -0.00145   0.00024  -0.00120   2.30748
   R19        1.91024  -0.00005  -0.00041   0.00043   0.00003   1.91027
   R20        2.84829   0.00051  -0.00048   0.00019  -0.00028   2.84801
   R21        2.45495   0.00004  -0.00034   0.00200   0.00166   2.45661
   R22        1.90862   0.00004   0.00185  -0.00142   0.00042   1.90904
   R23        2.78054   0.00218  -0.00094   0.00227   0.00133   2.78186
   R24        3.83166   0.00113  -0.00241   0.00090  -0.00151   3.83015
   R25        2.05081   0.00002  -0.00030   0.00018  -0.00012   2.05070
   R26        1.82116   0.00007  -0.00092   0.00094   0.00002   1.82117
   R27        4.30377   0.00044   0.01028  -0.00668   0.00360   4.30737
    A1        1.98515   0.00018   0.00063   0.00056   0.00119   1.98635
    A2        2.15013  -0.00027  -0.00073  -0.00121  -0.00194   2.14819
    A3        2.14724   0.00010   0.00008   0.00071   0.00078   2.14802
    A4        1.98326  -0.00004   0.00028  -0.00054  -0.00026   1.98300
    A5        1.88969  -0.00014   0.00012  -0.00368  -0.00356   1.88614
    A6        1.82862   0.00011  -0.00115   0.00355   0.00240   1.83102
    A7        1.97516   0.00015  -0.00003   0.00067   0.00063   1.97579
    A8        1.90840   0.00001  -0.00008   0.00188   0.00180   1.91021
    A9        1.86979  -0.00009   0.00081  -0.00173  -0.00092   1.86887
   A10        1.90799  -0.00004  -0.00010   0.00015   0.00005   1.90804
   A11        1.93847   0.00014  -0.00007   0.00068   0.00061   1.93908
   A12        1.92948   0.00005   0.00011  -0.00014  -0.00003   1.92944
   A13        1.89726  -0.00006  -0.00020   0.00001  -0.00019   1.89707
   A14        1.89369  -0.00001   0.00004  -0.00010  -0.00006   1.89363
   A15        1.89612  -0.00009   0.00021  -0.00061  -0.00040   1.89572
   A16        1.91874  -0.00008   0.00034  -0.00191  -0.00159   1.91715
   A17        1.90478   0.00000  -0.00081   0.00312   0.00234   1.90712
   A18        1.97269   0.00030  -0.00104  -0.00295  -0.00398   1.96872
   A19        1.85632   0.00003   0.00028  -0.00106  -0.00079   1.85554
   A20        1.88514  -0.00013   0.00470  -0.01099  -0.00632   1.87882
   A21        1.92255  -0.00013  -0.00343   0.01377   0.01037   1.93292
   A22        1.92362   0.00000  -0.00012   0.00029   0.00017   1.92378
   A23        1.90161   0.00001  -0.00009   0.00030   0.00021   1.90182
   A24        1.89135  -0.00002   0.00021  -0.00026  -0.00005   1.89130
   A25        1.90532   0.00000  -0.00014   0.00036   0.00022   1.90554
   A26        1.90442   0.00000   0.00009  -0.00099  -0.00089   1.90353
   A27        1.93586   0.00001  -0.00018  -0.00004  -0.00022   1.93564
   A28        1.92459   0.00001   0.00011   0.00062   0.00073   1.92532
   A29        2.13235   0.00217   0.00025   0.00276   0.00302   2.13537
   A30        2.14780  -0.00117   0.00121  -0.00181  -0.00060   2.14720
   A31        2.00260  -0.00100  -0.00144  -0.00089  -0.00234   2.00026
   A32        1.84721   0.00060  -0.00030  -0.00181  -0.00210   1.84511
   A33        1.93084  -0.00141  -0.00113   0.00140   0.00023   1.93107
   A34        1.86329  -0.00185  -0.00069   0.00100   0.00027   1.86356
   A35        1.93191  -0.00189   0.00178  -0.00414  -0.00235   1.92956
   A36        1.93620  -0.00265  -0.00417  -0.00624  -0.01037   1.92582
   A37        1.95052   0.00682   0.00411   0.00937   0.01347   1.96398
   A38        1.91433  -0.00114   0.00021   0.00211   0.00231   1.91664
   A39        1.94427  -0.00151   0.00013  -0.00030  -0.00018   1.94409
   A40        1.91042   0.00092  -0.00024  -0.00070  -0.00094   1.90948
   A41        1.86642   0.00366   0.00129   0.00322   0.00451   1.87093
   A42        1.88907  -0.00117  -0.00113  -0.00189  -0.00301   1.88606
   A43        1.93804  -0.00074  -0.00027  -0.00235  -0.00262   1.93542
   A44        1.94045  -0.00006   0.00117  -0.00260  -0.00143   1.93902
   A45        1.66026  -0.00031  -0.00479   0.00874   0.00395   1.66421
   A46        1.66701  -0.00081  -0.00333  -0.00107  -0.00439   1.66261
   A47        3.32727  -0.00113  -0.00812   0.00768  -0.00044   3.32682
   A48        3.13934   0.00060  -0.00003   0.01579   0.01576   3.15510
    D1        0.70789   0.00006  -0.00241   0.01228   0.00987   0.71775
    D2        2.91809   0.00012  -0.00215   0.00985   0.00770   2.92579
    D3       -1.37419   0.00001  -0.00173   0.00797   0.00624  -1.36794
    D4       -2.47196   0.00010  -0.00292   0.01390   0.01098  -2.46098
    D5       -0.26176   0.00016  -0.00266   0.01147   0.00881  -0.25294
    D6        1.72915   0.00005  -0.00224   0.00959   0.00735   1.73651
    D7        3.08551   0.00000  -0.00084   0.00224   0.00140   3.08691
    D8       -0.01791  -0.00003  -0.00031   0.00067   0.00036  -0.01754
    D9       -3.11460  -0.00008  -0.00003  -0.00500  -0.00503  -3.11963
   D10        1.07510  -0.00007   0.00032  -0.00553  -0.00522   1.06989
   D11       -1.03110  -0.00009   0.00002  -0.00512  -0.00509  -1.03619
   D12        1.00402   0.00002  -0.00040  -0.00010  -0.00050   1.00352
   D13       -1.08947   0.00003  -0.00005  -0.00063  -0.00068  -1.09015
   D14        3.08752   0.00001  -0.00035  -0.00022  -0.00056   3.08695
   D15       -1.07863   0.00003  -0.00135   0.00036  -0.00098  -1.07962
   D16        3.11107   0.00004  -0.00100  -0.00017  -0.00117   3.10990
   D17        1.00486   0.00002  -0.00129   0.00025  -0.00104   1.00382
   D18       -1.56638   0.00012  -0.00568   0.03695   0.03126  -1.53512
   D19        2.68708   0.00013  -0.00574   0.03751   0.03176   2.71884
   D20        0.54138   0.00010  -0.00011   0.01954   0.01944   0.56082
   D21        0.64851   0.00007  -0.00524   0.03385   0.02861   0.67712
   D22       -1.38122   0.00008  -0.00529   0.03440   0.02911  -1.35211
   D23        2.75627   0.00004   0.00033   0.01644   0.01678   2.77306
   D24        2.75323   0.00011  -0.00480   0.03542   0.03062   2.78385
   D25        0.72351   0.00012  -0.00486   0.03598   0.03112   0.75462
   D26       -1.42219   0.00008   0.00077   0.01801   0.01879  -1.40339
   D27        1.39345  -0.00001   0.00539  -0.01859  -0.01322   1.38023
   D28       -2.76298  -0.00001   0.00850  -0.03063  -0.02214  -2.78512
   D29       -0.74235  -0.00012   0.00957  -0.03069  -0.02110  -0.76345
   D30       -3.10143   0.00150   0.00034   0.00857   0.00891  -3.09252
   D31        1.11883  -0.00137  -0.00147   0.00343   0.00195   1.12078
   D32       -1.03128  -0.00005  -0.00105   0.00711   0.00606  -1.02522
   D33        1.08623   0.00149   0.00065   0.00800   0.00864   1.09487
   D34       -0.97670  -0.00139  -0.00117   0.00285   0.00169  -0.97501
   D35       -3.12680  -0.00006  -0.00074   0.00653   0.00579  -3.12101
   D36       -1.02543   0.00147   0.00057   0.00885   0.00942  -1.01601
   D37       -3.08836  -0.00140  -0.00124   0.00371   0.00247  -3.08589
   D38        1.04472  -0.00007  -0.00081   0.00739   0.00657   1.05129
   D39       -1.82540  -0.00002  -0.00161  -0.02269  -0.02431  -1.84971
   D40        0.28525  -0.00029  -0.00056  -0.01992  -0.02048   0.26477
   D41        2.37447   0.00022  -0.00078  -0.02193  -0.02271   2.35176
   D42        1.28562   0.00003  -0.00081  -0.02070  -0.02152   1.26410
   D43       -2.88692  -0.00025   0.00025  -0.01794  -0.01769  -2.90460
   D44       -0.79770   0.00026   0.00003  -0.01995  -0.01992  -0.81762
   D45        0.01748   0.00004  -0.00054  -0.00019  -0.00074   0.01675
   D46       -3.09323  -0.00006  -0.00134  -0.00228  -0.00362  -3.09685
   D47       -2.52991   0.00074  -0.00113   0.04475   0.04363  -2.48628
   D48        1.66176   0.00071  -0.00227   0.04034   0.03807   1.69984
   D49       -0.39566   0.00034  -0.00154   0.04198   0.04045  -0.35520
   D50       -0.48799  -0.00055  -0.00111   0.04084   0.03974  -0.44825
   D51       -2.57950  -0.00058  -0.00226   0.03643   0.03418  -2.54532
   D52        1.64627  -0.00095  -0.00152   0.03807   0.03656   1.68283
   D53        1.67958  -0.00043  -0.00218   0.03648   0.03428   1.71387
   D54       -0.41193  -0.00046  -0.00333   0.03208   0.02873  -0.38320
   D55       -2.46935  -0.00083  -0.00259   0.03372   0.03111  -2.43824
   D56        0.99037  -0.00092   0.00804  -0.04956  -0.04153   0.94884
   D57       -1.01428   0.00076   0.01082  -0.04480  -0.03397  -1.04825
   D58        3.10374   0.00019   0.00865  -0.04164  -0.03299   3.07075
         Item               Value     Threshold  Converged?
 Maximum Force            0.006824     0.000450     NO 
 RMS     Force            0.000945     0.000300     NO 
 Maximum Displacement     0.112102     0.001800     NO 
 RMS     Displacement     0.034661     0.001200     NO 
 Predicted change in Energy=-6.677280D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:54:33 2021, MaxMem=  4294967296 cpu:        52.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.850126    0.433088   -1.430862
      2          6           0       -2.656876    0.230549   -0.166891
      3          6           0       -3.922117   -0.588874   -0.375891
      4          1           0       -4.455484   -0.671866    0.564959
      5          1           0       -3.686719   -1.587927   -0.732031
      6          1           0       -4.571375   -0.108435   -1.097805
      7          7           0       -1.764228   -0.332392    0.859108
      8          1           0       -2.924610    1.233816    0.158117
      9          1           0       -1.756446   -1.342346    0.791169
     10          1           0       -2.128642   -0.112461    1.774974
     11          8           0       -2.579103    0.686446   -2.488118
     12          1           0       -2.014129    0.854178   -3.249601
     13          8           0       -0.636923    0.403767   -1.454333
     14          1           0        3.520704    0.398757   -2.043723
     15          6           0        2.880887   -0.440465   -1.792650
     16          8           0        0.797829   -1.657129    0.509327
     17          1           0        2.532668    0.880524    1.186555
     18          1           0        1.904032   -0.285997   -2.240925
     19          1           0        3.321133   -1.340694   -2.204893
     20          6           0        1.941600   -1.754685    0.093062
     21          1           0        2.225274    1.431728   -0.295793
     22          7           0        2.107285    0.628154    0.304955
     23          6           0        2.771848   -0.551372   -0.273105
     24          1           0        1.941684   -3.630938    0.111109
     25          8           0        2.529823   -2.897588   -0.101151
     26          1           0        3.761994   -0.684160    0.150687
     27         29           0        0.140434    0.307824    0.674966
     28         17           0       -0.221353    2.335227    1.651824
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513106   0.000000
     3  C    2.539787   1.521831   0.000000
     4  H    3.462963   2.141249   1.084696   0.000000
     5  H    2.818855   2.164905   1.086441   1.764185   0.000000
     6  H    2.794525   2.155648   1.083290   1.759451   1.762187
     7  N    2.416051   1.471868   2.499498   2.728483   2.793575
     8  H    2.078590   1.088052   2.145316   2.478047   3.055389
     9  H    2.845763   2.050037   2.572913   2.790254   2.471114
    10  H    3.263829   2.041452   2.840729   2.681653   3.299951
    11  O    1.308965   2.366852   2.809205   3.832375   3.079517
    12  H    1.874040   3.210162   3.739121   4.779110   3.885819
    13  O    1.213784   2.401608   3.597342   4.451509   3.713465
    14  H    5.405793   6.458582   7.691077   8.459966   7.590415
    15  C    4.824569   5.810350   6.950546   7.709358   6.750928
    16  O    3.891658   3.994444   4.919621   5.345197   4.653701
    17  H    5.124447   5.402375   6.801810   7.185441   6.960963
    18  H    3.907300   5.036896   6.124876   6.961704   5.935342
    19  H    5.521534   6.508367   7.508338   8.282220   7.165224
    20  C    4.635286   5.015447   5.996850   6.505218   5.690919
    21  H    4.346786   5.029397   6.471450   7.056807   6.652840
    22  N    4.325762   4.803953   6.188570   6.695341   6.289423
    23  C    4.865409   5.485775   6.694859   7.276757   6.557298
    24  H    5.768172   6.011249   6.623857   7.062991   6.046793
    25  O    5.660873   6.057343   6.858074   7.361525   6.384248
    26  H    5.936786   6.491490   7.702722   8.227923   7.555085
    27  Cu   2.900437   2.922266   4.291001   4.700464   4.496734
    28  Cl   3.971648   3.697183   5.133970   5.305821   5.751753
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429247   0.000000
     8  H    2.467957   2.071444   0.000000
     9  H    3.607573   1.012267   2.898616   0.000000
    10  H    3.770917   1.009940   2.249500   1.618339   0.000000
    11  O    2.556160   3.592489   2.724253   3.942904   4.360634
    12  H    3.477982   4.283910   3.547625   4.606403   5.117994
    13  O    3.983638   2.676706   2.919330   3.056881   3.594460
    14  H    8.162950   6.073839   6.862033   6.238299   6.838048
    15  C    7.491946   5.349822   6.349213   5.384642   6.158807
    16  O    5.814609   2.905411   4.726252   2.588985   3.542894
    17  H    7.527534   4.476796   5.564565   4.847059   4.802090
    18  H    6.577929   4.802967   5.601877   4.869145   5.693859
    19  H    8.064476   6.022098   7.156900   5.895608   6.859150
    20  C    6.822546   4.042636   5.710986   3.785884   4.700277
    21  H    7.014967   4.512432   5.173636   4.973034   5.062527
    22  N    6.864022   4.027202   5.070341   4.364367   4.544508
    23  C    7.402651   4.680368   5.985189   4.718450   5.329360
    24  H    7.502628   5.017339   6.881050   4.401852   5.631668
    25  O    7.694135   5.093251   6.847376   4.646194   5.742654
    26  H    8.446018   5.582538   6.956246   5.594337   6.137161
    27  Cu   5.051449   2.017802   3.243315   2.516887   2.556436
    28  Cl   5.696896   3.181989   3.279004   4.076982   3.105494
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962905   0.000000
    13  O    2.218262   2.307066   0.000000
    14  H    6.122737   5.682951   4.199199   0.000000
    15  C    5.618282   5.268775   3.633479   1.084757   0.000000
    16  O    5.087307   5.323843   3.187752   4.261312   3.334441
    17  H    6.298500   6.352444   4.153058   3.412185   3.277488
    18  H    4.594046   4.203500   2.747900   1.766750   1.085843
    19  H    6.245182   5.862925   4.390067   1.758264   1.083592
    20  C    5.749640   5.798909   3.701638   3.420048   2.483010
    21  H    5.333270   5.199142   3.254395   2.408407   2.485058
    22  N    5.455904   5.447202   3.267433   2.750756   2.477973
    23  C    5.922091   5.808672   3.731931   2.144439   1.527484
    24  H    6.770029   6.859962   5.037724   4.834775   3.832168
    25  O    6.681619   6.681016   4.770568   3.952382   3.003642
    26  H    7.003668   6.876920   4.807301   2.458935   2.147625
    27  Cu   4.188597   4.510307   2.268789   4.338866   3.762864
    28  Cl   5.041487   5.425083   3.681229   5.604460   5.403032
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.147696   0.000000
    18  H    3.266125   3.674721   0.000000
    19  H    3.719433   4.130061   1.766878   0.000000
    20  C    1.221067   2.913660   2.757889   2.712028   0.000000
    21  H    3.496692   1.611110   2.614825   3.540040   3.222562
    22  N    2.641773   1.010871   2.712653   3.413081   2.397972
    23  C    2.394087   2.058674   2.166990   2.157904   1.507101
    24  H    2.315794   4.675375   4.089268   3.537225   1.876340
    25  O    2.216128   3.991531   3.433752   2.734194   1.299982
    26  H    3.140313   2.243324   3.054564   2.484784   2.112624
    27  Cu   2.078616   2.512467   3.459093   4.596525   2.799420
    28  Cl   4.275855   3.149170   5.151852   6.398114   4.882160
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010223   0.000000
    23  C    2.057168   1.472099   0.000000
    24  H    5.086902   4.266716   3.212557   0.000000
    25  O    4.344376   3.574117   2.364926   0.963724   0.000000
    26  H    2.652892   2.117552   1.085182   3.463898   2.545767
    27  Cu   2.559705   2.026826   2.925986   4.367640   4.072616
    28  Cl   3.255074   3.186018   4.582254   6.530517   6.166380
                   26         27         28
    26  H    0.000000
    27  Cu   3.791384   0.000000
    28  Cl   5.218924   2.279364   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.926031   -0.989001    0.892279
      2          6           0        2.583906   -0.432785   -0.351632
      3          6           0        3.564774   -1.395569   -1.005020
      4          1           0        4.009941   -0.920557   -1.872635
      5          1           0        3.065259   -2.305970   -1.324406
      6          1           0        4.356060   -1.659512   -0.313848
      7          7           0        1.522860    0.022437   -1.264513
      8          1           0        3.116903    0.453624   -0.013918
      9          1           0        1.225331   -0.744059   -1.854973
     10          1           0        1.895476    0.728745   -1.882788
     11          8           0        2.742136   -1.656117    1.668370
     12          1           0        2.283587   -1.943797    2.464711
     13          8           0        0.758705   -0.799446    1.165576
     14          1           0       -3.192007   -0.424462    2.538358
     15          6           0       -2.834675   -0.974770    1.674544
     16          8           0       -1.295730   -0.682505   -1.269046
     17          1           0       -2.247248    1.911974    0.238031
     18          1           0       -1.836606   -1.348565    1.882365
     19          1           0       -3.498930   -1.814087    1.505771
     20          6           0       -2.399501   -0.819324   -0.765087
     21          1           0       -1.729395    1.250096    1.612592
     22          7           0       -1.875704    1.058212    0.631611
     23          6           0       -2.828276   -0.050683    0.458308
     24          1           0       -2.944733   -2.148782   -1.971700
     25          8           0       -3.285054   -1.657672   -1.215554
     26          1           0       -3.831705    0.324599    0.285347
     27         29           0       -0.104306    0.711504   -0.290324
     28         17           0        0.787578    2.751841    0.196571
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6682519      0.3746875      0.3161287
 Leave Link  202 at Thu Jul  1 10:54:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1580.9751937636 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2148
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.45D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.28%
 GePol: Cavity surface area                          =    290.302 Ang**2
 GePol: Cavity volume                                =    303.872 Ang**3
 Leave Link  301 at Thu Jul  1 10:54:33 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.65D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:54:35 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:54:35 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001581   -0.000029    0.002949 Ang=  -0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05939137943    
 Leave Link  401 at Thu Jul  1 10:54:39 2021, MaxMem=  4294967296 cpu:        51.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13841712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1517    515.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for    132.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-12 for   1696   1695.
 E= -2747.59821233592    
 DIIS: error= 1.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59821233592     IErMin= 1 ErrMin= 1.69D-03
 ErrMax= 1.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.31D-03 MaxDP=2.24D-01              OVMax= 7.80D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.84D-03    CP:  1.02D+00
 E= -2747.60074525653     Delta-E=       -0.002532920600 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60074525653     IErMin= 2 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com: -0.733D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.732D-01 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.39D-04 MaxDP=5.33D-02 DE=-2.53D-03 OVMax= 2.13D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.25D-04    CP:  1.01D+00  9.98D-01
 E= -2747.60083968096     Delta-E=       -0.000094424436 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60083968096     IErMin= 3 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-05 BMatP= 2.03D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.340D-01 0.348D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.340D-01 0.348D+00 0.686D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=1.72D-02 DE=-9.44D-05 OVMax= 8.67D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.01D+00  1.05D+00  7.88D-01
 E= -2747.60084817355     Delta-E=       -0.000008492592 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60084817355     IErMin= 4 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 5.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-02-0.665D-01 0.395D+00 0.672D+00
 Coeff:     -0.133D-02-0.665D-01 0.395D+00 0.672D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.50D-02 DE=-8.49D-06 OVMax= 6.85D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.72D-05    CP:  1.01D+00  1.02D+00  1.01D+00  6.16D-01
 E= -2747.60085279718     Delta-E=       -0.000004623626 Rises=F Damp=F
 DIIS: error= 4.35D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60085279718     IErMin= 5 ErrMin= 4.35D-05
 ErrMax= 4.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 2.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02-0.541D-01 0.148D+00 0.332D+00 0.573D+00
 Coeff:      0.140D-02-0.541D-01 0.148D+00 0.332D+00 0.573D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=4.48D-03 DE=-4.62D-06 OVMax= 4.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.01D+00  1.03D+00  9.79D-01  7.28D-01  7.89D-01
 E= -2747.60085372804     Delta-E=       -0.000000930858 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60085372804     IErMin= 6 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 2.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-03-0.359D-02-0.378D-01-0.352D-01 0.172D+00 0.903D+00
 Coeff:      0.727D-03-0.359D-02-0.378D-01-0.352D-01 0.172D+00 0.903D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=3.24D-03 DE=-9.31D-07 OVMax= 6.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.33D-06    CP:  1.01D+00  1.02D+00  9.93D-01  7.37D-01  8.32D-01
                    CP:  1.84D+00
 E= -2747.60085470754     Delta-E=       -0.000000979507 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60085470754     IErMin= 7 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 6.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-03 0.284D-01-0.909D-01-0.190D+00-0.238D+00 0.247D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.551D-03 0.284D-01-0.909D-01-0.190D+00-0.238D+00 0.247D+00
 Coeff:      0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=5.69D-03 DE=-9.80D-07 OVMax= 1.06D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.36D-06    CP:  1.01D+00  1.02D+00  9.88D-01  7.73D-01  9.04D-01
                    CP:  3.00D+00  2.18D+00
 E= -2747.60085598429     Delta-E=       -0.000001276742 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60085598429     IErMin= 8 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.885D-03 0.135D-01 0.623D-02-0.267D-01-0.222D+00-0.773D+00
 Coeff-Com:  0.462D+00 0.154D+01
 Coeff:     -0.885D-03 0.135D-01 0.623D-02-0.267D-01-0.222D+00-0.773D+00
 Coeff:      0.462D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.40D-05 MaxDP=8.24D-03 DE=-1.28D-06 OVMax= 1.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  1.01D+00  1.01D+00  9.94D-01  7.90D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60085741472     Delta-E=       -0.000001430433 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60085741472     IErMin= 9 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-04-0.194D-01 0.841D-01 0.163D+00 0.107D+00-0.624D+00
 Coeff-Com: -0.954D+00 0.768D+00 0.147D+01
 Coeff:      0.560D-04-0.194D-01 0.841D-01 0.163D+00 0.107D+00-0.624D+00
 Coeff:     -0.954D+00 0.768D+00 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.89D-05 MaxDP=1.08D-02 DE=-1.43D-06 OVMax= 2.05D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.01D+00  1.01D+00  9.95D-01  8.40D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00
 E= -2747.60085828306     Delta-E=       -0.000000868339 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60085828306     IErMin=10 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-03-0.114D-01 0.314D-01 0.713D-01 0.953D-01-0.658D-01
 Coeff-Com: -0.486D+00-0.712D-01 0.602D+00 0.835D+00
 Coeff:      0.237D-03-0.114D-01 0.314D-01 0.713D-01 0.953D-01-0.658D-01
 Coeff:     -0.486D+00-0.712D-01 0.602D+00 0.835D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=3.09D-03 DE=-8.68D-07 OVMax= 5.46D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.01D+00  1.00D+00  9.96D-01  8.51D-01  1.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
 E= -2747.60085834428     Delta-E=       -0.000000061221 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60085834428     IErMin=11 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 2.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04 0.106D-02-0.675D-02-0.128D-01 0.829D-03 0.618D-01
 Coeff-Com:  0.742D-01-0.112D+00-0.112D+00 0.955D-01 0.101D+01
 Coeff:      0.218D-04 0.106D-02-0.675D-02-0.128D-01 0.829D-03 0.618D-01
 Coeff:      0.742D-01-0.112D+00-0.112D+00 0.955D-01 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.47D-06 MaxDP=6.25D-04 DE=-6.12D-08 OVMax= 7.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.09D-07    CP:  1.01D+00  1.00D+00  9.98D-01  8.49D-01  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.20D+00
 E= -2747.60085834926     Delta-E=       -0.000000004982 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60085834926     IErMin=12 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04 0.179D-02-0.553D-02-0.122D-01-0.121D-01 0.193D-01
 Coeff-Com:  0.811D-01-0.105D-01-0.105D+00-0.100D+00 0.189D+00 0.954D+00
 Coeff:     -0.291D-04 0.179D-02-0.553D-02-0.122D-01-0.121D-01 0.193D-01
 Coeff:      0.811D-01-0.105D-01-0.105D+00-0.100D+00 0.189D+00 0.954D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.91D-04 DE=-4.98D-09 OVMax= 2.61D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.94D-07    CP:  1.01D+00  1.00D+00  9.98D-01  8.50D-01  1.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.27D+00  1.48D+00
 E= -2747.60085835159     Delta-E=       -0.000000002329 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60085835159     IErMin=13 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-04-0.163D-03 0.247D-02 0.430D-02-0.279D-02-0.306D-01
 Coeff-Com: -0.233D-01 0.607D-01 0.382D-01-0.755D-01-0.511D+00 0.188D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.199D-04-0.163D-03 0.247D-02 0.430D-02-0.279D-02-0.306D-01
 Coeff:     -0.233D-01 0.607D-01 0.382D-01-0.755D-01-0.511D+00 0.188D+00
 Coeff:      0.135D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-06 MaxDP=2.45D-04 DE=-2.33D-09 OVMax= 4.17D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.38D-07    CP:  1.01D+00  1.00D+00  9.99D-01  8.49D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.36D+00  2.05D+00  1.82D+00
 E= -2747.60085835446     Delta-E=       -0.000000002872 Rises=F Damp=F
 DIIS: error= 9.46D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60085835446     IErMin=14 ErrMin= 9.46D-07
 ErrMax= 9.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 9.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04-0.184D-02 0.642D-02 0.139D-01 0.108D-01-0.326D-01
 Coeff-Com: -0.915D-01 0.374D-01 0.123D+00 0.650D-01-0.422D+00-0.859D+00
 Coeff-Com:  0.571D+00 0.158D+01
 Coeff:      0.195D-04-0.184D-02 0.642D-02 0.139D-01 0.108D-01-0.326D-01
 Coeff:     -0.915D-01 0.374D-01 0.123D+00 0.650D-01-0.422D+00-0.859D+00
 Coeff:      0.571D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.27D-06 MaxDP=3.58D-04 DE=-2.87D-09 OVMax= 6.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  1.01D+00  1.00D+00  1.00D+00  8.49D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.47D+00  2.75D+00  2.98D+00  2.80D+00
 E= -2747.60085835761     Delta-E=       -0.000000003143 Rises=F Damp=F
 DIIS: error= 4.83D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60085835761     IErMin=15 ErrMin= 4.83D-07
 ErrMax= 4.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 6.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-04-0.774D-03 0.166D-02 0.444D-02 0.603D-02 0.199D-02
 Coeff-Com: -0.315D-01-0.141D-01 0.377D-01 0.693D-01 0.652D-01-0.519D+00
 Coeff-Com: -0.450D+00 0.810D+00 0.102D+01
 Coeff:      0.188D-04-0.774D-03 0.166D-02 0.444D-02 0.603D-02 0.199D-02
 Coeff:     -0.315D-01-0.141D-01 0.377D-01 0.693D-01 0.652D-01-0.519D+00
 Coeff:     -0.450D+00 0.810D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=1.93D-04 DE=-3.14D-09 OVMax= 4.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  1.01D+00  1.00D+00  1.00D+00  8.49D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2747.60085835857     Delta-E=       -0.000000000963 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60085835857     IErMin=16 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 2.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-05 0.633D-03-0.259D-02-0.502D-02-0.365D-02 0.179D-01
 Coeff-Com:  0.318D-01-0.225D-01-0.465D-01-0.741D-02 0.228D+00 0.232D+00
 Coeff-Com: -0.437D+00-0.458D+00 0.353D+00 0.112D+01
 Coeff:     -0.319D-05 0.633D-03-0.259D-02-0.502D-02-0.365D-02 0.179D-01
 Coeff:      0.318D-01-0.225D-01-0.465D-01-0.741D-02 0.228D+00 0.232D+00
 Coeff:     -0.437D+00-0.458D+00 0.353D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.68D-07 MaxDP=9.15D-05 DE=-9.63D-10 OVMax= 2.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.11D-08    CP:  1.01D+00  1.00D+00  1.00D+00  8.50D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.64D+00
 E= -2747.60085835875     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 7.29D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60085835875     IErMin=17 ErrMin= 7.29D-08
 ErrMax= 7.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 7.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-05 0.285D-03-0.909D-03-0.196D-02-0.187D-02 0.395D-02
 Coeff-Com:  0.131D-01-0.326D-02-0.178D-01-0.130D-01 0.477D-01 0.144D+00
 Coeff-Com: -0.323D-01-0.252D+00-0.921D-01 0.279D+00 0.927D+00
 Coeff:     -0.389D-05 0.285D-03-0.909D-03-0.196D-02-0.187D-02 0.395D-02
 Coeff:      0.131D-01-0.326D-02-0.178D-01-0.130D-01 0.477D-01 0.144D+00
 Coeff:     -0.323D-01-0.252D+00-0.921D-01 0.279D+00 0.927D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.20D-05 DE=-1.81D-10 OVMax= 4.82D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.48D-08    CP:  1.01D+00  1.00D+00  1.00D+00  8.50D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.76D+00  1.21D+00
 E= -2747.60085835880     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 6.04D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60085835880     IErMin=18 ErrMin= 6.04D-08
 ErrMax= 6.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-06-0.173D-03 0.718D-03 0.139D-02 0.966D-03-0.530D-02
 Coeff-Com: -0.857D-02 0.665D-02 0.128D-01 0.119D-02-0.655D-01-0.580D-01
 Coeff-Com:  0.131D+00 0.118D+00-0.119D+00-0.315D+00 0.817D-01 0.122D+01
 Coeff:      0.739D-06-0.173D-03 0.718D-03 0.139D-02 0.966D-03-0.530D-02
 Coeff:     -0.857D-02 0.665D-02 0.128D-01 0.119D-02-0.655D-01-0.580D-01
 Coeff:      0.131D+00 0.118D+00-0.119D+00-0.315D+00 0.817D-01 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.00D-08 MaxDP=7.25D-06 DE=-4.73D-11 OVMax= 2.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.01D+00  1.00D+00  1.00D+00  8.50D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.80D+00  1.34D+00  1.26D+00
 E= -2747.60085835883     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 5.09D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60085835883     IErMin=19 ErrMin= 5.09D-08
 ErrMax= 5.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-06-0.526D-04 0.152D-03 0.363D-03 0.292D-03-0.476D-03
 Coeff-Com: -0.235D-02 0.340D-03 0.306D-02 0.265D-02-0.664D-02-0.275D-01
 Coeff-Com: -0.270D-02 0.504D-01 0.291D-01-0.467D-01-0.218D+00-0.817D-01
 Coeff-Com:  0.130D+01
 Coeff:      0.800D-06-0.526D-04 0.152D-03 0.363D-03 0.292D-03-0.476D-03
 Coeff:     -0.235D-02 0.340D-03 0.306D-02 0.265D-02-0.664D-02-0.275D-01
 Coeff:     -0.270D-02 0.504D-01 0.291D-01-0.467D-01-0.218D+00-0.817D-01
 Coeff:      0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=3.74D-06 DE=-3.09D-11 OVMax= 1.61D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.01D+00  1.00D+00  1.00D+00  8.50D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.81D+00  1.37D+00  1.26D+00  1.66D+00
 E= -2747.60085835882     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60085835883     IErMin=20 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-06 0.493D-04-0.207D-03-0.417D-03-0.221D-03 0.160D-02
 Coeff-Com:  0.254D-02-0.222D-02-0.372D-02-0.538D-05 0.206D-01 0.154D-01
 Coeff-Com: -0.443D-01-0.318D-01 0.443D-01 0.100D+00-0.573D-01-0.439D+00
 Coeff-Com:  0.171D+00 0.122D+01
 Coeff:     -0.107D-06 0.493D-04-0.207D-03-0.417D-03-0.221D-03 0.160D-02
 Coeff:      0.254D-02-0.222D-02-0.372D-02-0.538D-05 0.206D-01 0.154D-01
 Coeff:     -0.443D-01-0.318D-01 0.443D-01 0.100D+00-0.573D-01-0.439D+00
 Coeff:      0.171D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.20D-06 DE= 7.28D-12 OVMax= 1.43D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60085835892     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.30D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60085835892     IErMin=20 ErrMin= 3.30D-08
 ErrMax= 3.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-13 BMatP= 7.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-04-0.111D-03-0.254D-03-0.129D-03 0.598D-03 0.157D-02
 Coeff-Com: -0.791D-03-0.215D-02-0.912D-03 0.824D-02 0.152D-01-0.995D-02
 Coeff-Com: -0.300D-01-0.132D-02 0.463D-01 0.837D-01-0.772D-01-0.539D+00
 Coeff-Com:  0.286D+00 0.122D+01
 Coeff:      0.309D-04-0.111D-03-0.254D-03-0.129D-03 0.598D-03 0.157D-02
 Coeff:     -0.791D-03-0.215D-02-0.912D-03 0.824D-02 0.152D-01-0.995D-02
 Coeff:     -0.300D-01-0.132D-02 0.463D-01 0.837D-01-0.772D-01-0.539D+00
 Coeff:      0.286D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.52D-08 MaxDP=7.22D-06 DE=-9.46D-11 OVMax= 1.33D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00
 E= -2747.60085835894     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.55D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60085835894     IErMin=20 ErrMin= 2.55D-08
 ErrMax= 2.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 4.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04 0.409D-04-0.927D-04-0.477D-03-0.259D-03 0.990D-03
 Coeff-Com:  0.532D-03-0.105D-02-0.820D-02-0.231D-03 0.233D-01 0.444D-02
 Coeff-Com: -0.309D-01-0.483D-01 0.723D-01 0.295D+00-0.216D+00-0.102D+01
 Coeff-Com:  0.137D+00 0.179D+01
 Coeff:      0.193D-04 0.409D-04-0.927D-04-0.477D-03-0.259D-03 0.990D-03
 Coeff:      0.532D-03-0.105D-02-0.820D-02-0.231D-03 0.233D-01 0.444D-02
 Coeff:     -0.309D-01-0.483D-01 0.723D-01 0.295D+00-0.216D+00-0.102D+01
 Coeff:      0.137D+00 0.179D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.30D-08 MaxDP=2.82D-06 DE=-2.00D-11 OVMax= 2.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.58D+00
 E= -2747.60085835888     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60085835894     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 2.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04-0.429D-04 0.257D-04-0.731D-04 0.347D-04 0.124D-03
 Coeff-Com:  0.189D-04-0.632D-03-0.306D-02-0.187D-02 0.864D-02 0.451D-02
 Coeff-Com: -0.982D-02-0.406D-01-0.140D-02 0.297D+00-0.983D-01-0.692D+00
 Coeff-Com: -0.495D-01 0.159D+01
 Coeff:      0.187D-04-0.429D-04 0.257D-04-0.731D-04 0.347D-04 0.124D-03
 Coeff:      0.189D-04-0.632D-03-0.306D-02-0.187D-02 0.864D-02 0.451D-02
 Coeff:     -0.982D-02-0.406D-01-0.140D-02 0.297D+00-0.983D-01-0.692D+00
 Coeff:     -0.495D-01 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=7.71D-06 DE= 5.91D-11 OVMax= 1.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.66D-09    CP:  1.00D+00  1.20D+00  2.40D+00
 E= -2747.60085835892     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 4.28D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60085835894     IErMin=20 ErrMin= 4.28D-09
 ErrMax= 4.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 9.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-05 0.705D-04 0.455D-04-0.172D-03-0.710D-04 0.186D-03
 Coeff-Com:  0.153D-02-0.648D-03-0.590D-02 0.158D-02 0.833D-02 0.873D-02
 Coeff-Com: -0.277D-01-0.745D-01 0.129D+00 0.245D+00-0.221D+00-0.501D+00
 Coeff-Com:  0.457D+00 0.980D+00
 Coeff:      0.727D-05 0.705D-04 0.455D-04-0.172D-03-0.710D-04 0.186D-03
 Coeff:      0.153D-02-0.648D-03-0.590D-02 0.158D-02 0.833D-02 0.873D-02
 Coeff:     -0.277D-01-0.745D-01 0.129D+00 0.245D+00-0.221D+00-0.501D+00
 Coeff:      0.457D+00 0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.33D-06 DE=-4.09D-11 OVMax= 4.64D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.39D-09    CP:  1.00D+00  1.09D+00  2.86D+00  1.21D+00
 E= -2747.60085835893     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.38D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60085835894     IErMin=20 ErrMin= 1.38D-09
 ErrMax= 1.38D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-15 BMatP= 2.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-07-0.303D-05-0.780D-05 0.455D-05 0.458D-04 0.167D-03
 Coeff-Com:  0.241D-04-0.873D-03-0.485D-03 0.159D-02 0.350D-02-0.190D-02
 Coeff-Com: -0.178D-01-0.510D-02 0.596D-01 0.554D-01-0.973D-01-0.196D+00
 Coeff-Com:  0.278D+00 0.921D+00
 Coeff:     -0.184D-07-0.303D-05-0.780D-05 0.455D-05 0.458D-04 0.167D-03
 Coeff:      0.241D-04-0.873D-03-0.485D-03 0.159D-02 0.350D-02-0.190D-02
 Coeff:     -0.178D-01-0.510D-02 0.596D-01 0.554D-01-0.973D-01-0.196D+00
 Coeff:      0.278D+00 0.921D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-09 MaxDP=5.49D-07 DE=-1.36D-11 OVMax= 1.42D-07

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -2747.60085836     A.U. after   25 cycles
            NFock= 25  Conv=0.32D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739210865212D+03 PE=-9.669119856077D+03 EE= 2.601332938743D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:58:27 2021, MaxMem=  4294967296 cpu:      3610.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15292077D+03


 **** Warning!!: The largest beta MO coefficient is  0.15069078D+03

 Leave Link  801 at Thu Jul  1 10:58:27 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:58:29 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:58:29 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:03:07 2021, MaxMem=  4294967296 cpu:      4350.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D+01 3.99D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 1.52D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-03 5.90D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-05 5.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 3.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-09 4.44D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.36D-11 3.28D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.82D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.78D-15 6.50D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.93D-14 3.39D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 9.96D-16 2.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:22:49 2021, MaxMem=  4294967296 cpu:     18816.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Thu Jul  1 11:22:58 2021, MaxMem=  4294967296 cpu:       143.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:22:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:26:37 2021, MaxMem=  4294967296 cpu:      3474.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.67938049D+00-3.09342125D+00-8.18143441D-01
 Polarizability= 1.70578690D+02 4.37934629D+00 1.52835774D+02
                -5.73980227D+00 2.72759872D+00 1.43117996D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000080978    0.000035336    0.000004465
      2        6           0.000006851    0.000015415   -0.000007274
      3        6           0.000008266    0.000001146   -0.000028144
      4        1           0.000003099   -0.000000757    0.000012460
      5        1          -0.000039838    0.000028449    0.000011748
      6        1          -0.000001958    0.000008526    0.000014093
      7        7           0.000149208   -0.000160573   -0.000064091
      8        1          -0.000020038    0.000006092   -0.000019303
      9        1          -0.000064834   -0.000058918    0.000089824
     10        1           0.000048274    0.000129982    0.000003318
     11        8           0.000001704   -0.000042000    0.000000814
     12        1          -0.000013774    0.000015699    0.000010996
     13        8          -0.000038768    0.000025795    0.000043036
     14        1          -0.000006621    0.000016906   -0.000011301
     15        6          -0.000012467   -0.000038069   -0.000079144
     16        8          -0.000104873    0.000210351    0.000055629
     17        1          -0.000036731   -0.000061781   -0.000093158
     18        1           0.000027617   -0.000020136    0.000020925
     19        1           0.000018015   -0.000005728    0.000012405
     20        6          -0.000068117    0.000025291    0.000024758
     21        1          -0.000060874    0.000030166    0.000067664
     22        7           0.000103371   -0.000028404    0.000203919
     23        6          -0.000069329    0.000077460   -0.000191828
     24        1           0.000016614    0.000001992    0.000001414
     25        8          -0.000007175   -0.000012853   -0.000014294
     26        1           0.000016585    0.000000982    0.000072901
     27       29           0.000092418   -0.000209369   -0.000158672
     28       17          -0.000027601    0.000009000    0.000016838
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210351 RMS     0.000068109
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  1 11:26:37 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000717910 RMS     0.000117261
 Search for a local minimum.
 Step number   3 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11726D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.39D-05 DEPred=-6.68D-05 R= 9.57D-01
 TightC=F SS=  1.41D+00  RLast= 1.68D-01 DXNew= 8.4853D-01 5.0354D-01
 Trust test= 9.57D-01 RLast= 1.68D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00028   0.00166   0.00281   0.00287   0.00397
     Eigenvalues ---    0.00551   0.01041   0.01764   0.01972   0.02005
     Eigenvalues ---    0.02562   0.02971   0.03820   0.03891   0.04080
     Eigenvalues ---    0.04225   0.04459   0.04475   0.04798   0.04828
     Eigenvalues ---    0.04876   0.04942   0.05233   0.05602   0.05795
     Eigenvalues ---    0.05962   0.06035   0.06441   0.07990   0.08413
     Eigenvalues ---    0.08982   0.09707   0.10682   0.11186   0.12594
     Eigenvalues ---    0.13074   0.13320   0.13412   0.14096   0.14674
     Eigenvalues ---    0.15784   0.15794   0.15977   0.16118   0.17865
     Eigenvalues ---    0.19138   0.20094   0.20483   0.24889   0.25473
     Eigenvalues ---    0.26037   0.26185   0.30283   0.30817   0.33939
     Eigenvalues ---    0.34813   0.35989   0.36072   0.36169   0.36486
     Eigenvalues ---    0.36541   0.36662   0.36891   0.37128   0.37352
     Eigenvalues ---    0.41691   0.47052   0.47428   0.47708   0.47796
     Eigenvalues ---    0.49723   0.52530   0.55169   0.55494   0.69987
     Eigenvalues ---    0.85879   0.88962   1.20082
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-2.73386481D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.39D-05 SmlDif=  1.00D-05
 RMS Error=  0.3663965542D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81816    0.18184
 Iteration  1 RMS(Cart)=  0.02218977 RMS(Int)=  0.00012898
 Iteration  2 RMS(Cart)=  0.00028425 RMS(Int)=  0.00000134
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000134
 ITry= 1 IFail=0 DXMaxC= 9.61D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85936  -0.00002   0.00010   0.00000   0.00009   2.85945
    R2        2.47359  -0.00001   0.00005  -0.00020  -0.00015   2.47344
    R3        2.29372  -0.00004  -0.00011   0.00008  -0.00003   2.29369
    R4        2.87584   0.00001  -0.00006  -0.00029  -0.00035   2.87550
    R5        2.78143   0.00002   0.00013   0.00022   0.00035   2.78178
    R6        2.05612   0.00000   0.00003   0.00017   0.00020   2.05632
    R7        2.04978   0.00001   0.00000   0.00003   0.00003   2.04981
    R8        2.05308  -0.00003  -0.00008  -0.00012  -0.00019   2.05288
    R9        2.04712   0.00000  -0.00002   0.00001  -0.00001   2.04711
   R10        1.91291   0.00005  -0.00003   0.00012   0.00008   1.91299
   R11        1.90851   0.00001   0.00001   0.00005   0.00006   1.90857
   R12        3.81309  -0.00010   0.00023  -0.00067  -0.00044   3.81266
   R13        1.81963  -0.00001  -0.00002   0.00002   0.00000   1.81963
   R14        2.04989   0.00001  -0.00001   0.00007   0.00006   2.04995
   R15        2.05195  -0.00004  -0.00007  -0.00017  -0.00024   2.05171
   R16        2.04769   0.00001   0.00002   0.00003   0.00005   2.04774
   R17        2.88653   0.00004   0.00002  -0.00004  -0.00002   2.88650
   R18        2.30748   0.00013   0.00022  -0.00017   0.00005   2.30753
   R19        1.91027  -0.00011   0.00000   0.00001   0.00001   1.91028
   R20        2.84801  -0.00008   0.00005   0.00012   0.00017   2.84818
   R21        2.45661   0.00001  -0.00030   0.00023  -0.00007   2.45654
   R22        1.90904  -0.00002  -0.00008   0.00002  -0.00006   1.90898
   R23        2.78186  -0.00027  -0.00024  -0.00027  -0.00051   2.78135
   R24        3.83015  -0.00016   0.00028  -0.00187  -0.00160   3.82855
   R25        2.05070   0.00004   0.00002   0.00012   0.00014   2.05083
   R26        1.82117  -0.00001   0.00000  -0.00002  -0.00002   1.82115
   R27        4.30737   0.00002  -0.00066   0.00183   0.00118   4.30855
    A1        1.98635   0.00000  -0.00022   0.00072   0.00050   1.98685
    A2        2.14819  -0.00004   0.00035  -0.00088  -0.00053   2.14766
    A3        2.14802   0.00004  -0.00014   0.00013  -0.00002   2.14801
    A4        1.98300   0.00007   0.00005   0.00182   0.00187   1.98487
    A5        1.88614  -0.00009   0.00065  -0.00061   0.00003   1.88617
    A6        1.83102  -0.00001  -0.00044  -0.00118  -0.00162   1.82940
    A7        1.97579   0.00004  -0.00011   0.00065   0.00053   1.97632
    A8        1.91021  -0.00005  -0.00033  -0.00047  -0.00079   1.90941
    A9        1.86887   0.00003   0.00017  -0.00047  -0.00030   1.86857
   A10        1.90804  -0.00001  -0.00001  -0.00033  -0.00034   1.90770
   A11        1.93908   0.00005  -0.00011   0.00076   0.00065   1.93973
   A12        1.92944  -0.00001   0.00001  -0.00009  -0.00008   1.92936
   A13        1.89707  -0.00002   0.00003  -0.00009  -0.00006   1.89701
   A14        1.89363   0.00000   0.00001  -0.00014  -0.00013   1.89350
   A15        1.89572  -0.00001   0.00007  -0.00013  -0.00006   1.89566
   A16        1.91715   0.00004   0.00029   0.00057   0.00086   1.91801
   A17        1.90712   0.00003  -0.00043  -0.00018  -0.00061   1.90651
   A18        1.96872  -0.00013   0.00072  -0.00127  -0.00055   1.96817
   A19        1.85554  -0.00001   0.00014   0.00048   0.00063   1.85617
   A20        1.87882   0.00010   0.00115   0.00361   0.00476   1.88358
   A21        1.93292  -0.00002  -0.00189  -0.00304  -0.00493   1.92798
   A22        1.92378   0.00001  -0.00003   0.00016   0.00013   1.92391
   A23        1.90182   0.00000  -0.00004   0.00017   0.00013   1.90195
   A24        1.89130   0.00001   0.00001  -0.00016  -0.00015   1.89115
   A25        1.90554   0.00001  -0.00004  -0.00001  -0.00005   1.90549
   A26        1.90353   0.00002   0.00016   0.00039   0.00055   1.90408
   A27        1.93564  -0.00001   0.00004   0.00009   0.00013   1.93577
   A28        1.92532  -0.00003  -0.00013  -0.00048  -0.00061   1.92471
   A29        2.13537  -0.00029  -0.00055  -0.00034  -0.00089   2.13448
   A30        2.14720   0.00017   0.00011   0.00031   0.00042   2.14762
   A31        2.00026   0.00013   0.00043   0.00003   0.00046   2.00072
   A32        1.84511  -0.00008   0.00038  -0.00020   0.00018   1.84529
   A33        1.93107   0.00015  -0.00004  -0.00048  -0.00052   1.93055
   A34        1.86356   0.00021  -0.00005  -0.00062  -0.00066   1.86290
   A35        1.92956   0.00025   0.00043   0.00064   0.00107   1.93062
   A36        1.92582   0.00022   0.00189   0.00095   0.00284   1.92866
   A37        1.96398  -0.00072  -0.00245  -0.00033  -0.00278   1.96120
   A38        1.91664   0.00015  -0.00042   0.00048   0.00006   1.91670
   A39        1.94409   0.00029   0.00003   0.00034   0.00038   1.94447
   A40        1.90948  -0.00012   0.00017   0.00013   0.00030   1.90978
   A41        1.87093  -0.00051  -0.00082  -0.00125  -0.00207   1.86886
   A42        1.88606   0.00015   0.00055   0.00032   0.00087   1.88692
   A43        1.93542   0.00004   0.00048  -0.00003   0.00045   1.93587
   A44        1.93902   0.00002   0.00026  -0.00021   0.00005   1.93907
   A45        1.66421  -0.00010  -0.00072  -0.00264  -0.00336   1.66085
   A46        1.66261   0.00003   0.00080  -0.00154  -0.00074   1.66187
   A47        3.32682  -0.00006   0.00008  -0.00418  -0.00410   3.32272
   A48        3.15510  -0.00011  -0.00287  -0.00502  -0.00789   3.14721
    D1        0.71775  -0.00004  -0.00179  -0.01186  -0.01365   0.70410
    D2        2.92579  -0.00001  -0.00140  -0.01016  -0.01156   2.91423
    D3       -1.36794  -0.00002  -0.00114  -0.01152  -0.01266  -1.38060
    D4       -2.46098  -0.00004  -0.00200  -0.01290  -0.01490  -2.47588
    D5       -0.25294  -0.00001  -0.00160  -0.01120  -0.01281  -0.26575
    D6        1.73651  -0.00002  -0.00134  -0.01257  -0.01390   1.72260
    D7        3.08691  -0.00001  -0.00026  -0.00211  -0.00236   3.08455
    D8       -0.01754  -0.00001  -0.00007  -0.00104  -0.00111  -0.01865
    D9       -3.11963  -0.00001   0.00092   0.00019   0.00111  -3.11852
   D10        1.06989  -0.00001   0.00095   0.00004   0.00099   1.07088
   D11       -1.03619  -0.00002   0.00093  -0.00024   0.00069  -1.03551
   D12        1.00352   0.00002   0.00009  -0.00097  -0.00088   1.00264
   D13       -1.09015   0.00002   0.00012  -0.00112  -0.00099  -1.09115
   D14        3.08695   0.00001   0.00010  -0.00140  -0.00130   3.08565
   D15       -1.07962  -0.00001   0.00018  -0.00048  -0.00030  -1.07992
   D16        3.10990  -0.00001   0.00021  -0.00063  -0.00041   3.10949
   D17        1.00382  -0.00002   0.00019  -0.00091  -0.00072   1.00310
   D18       -1.53512  -0.00005  -0.00568   0.00150  -0.00419  -1.53931
   D19        2.71884  -0.00009  -0.00578   0.00069  -0.00508   2.71376
   D20        0.56082   0.00002  -0.00353   0.00564   0.00211   0.56293
   D21        0.67712   0.00000  -0.00520   0.00387  -0.00133   0.67579
   D22       -1.35211  -0.00004  -0.00529   0.00307  -0.00222  -1.35434
   D23        2.77306   0.00006  -0.00305   0.00802   0.00496   2.77802
   D24        2.78385  -0.00002  -0.00557   0.00337  -0.00220   2.78165
   D25        0.75462  -0.00005  -0.00566   0.00257  -0.00309   0.75153
   D26       -1.40339   0.00005  -0.00342   0.00751   0.00410  -1.39930
   D27        1.38023   0.00003   0.00240   0.00540   0.00781   1.38804
   D28       -2.78512   0.00007   0.00403   0.00780   0.01183  -2.77329
   D29       -0.76345   0.00011   0.00384   0.00882   0.01265  -0.75080
   D30       -3.09252  -0.00019  -0.00162  -0.00206  -0.00368  -3.09620
   D31        1.12078   0.00016  -0.00036  -0.00102  -0.00138   1.11940
   D32       -1.02522   0.00000  -0.00110  -0.00131  -0.00241  -1.02763
   D33        1.09487  -0.00020  -0.00157  -0.00232  -0.00389   1.09098
   D34       -0.97501   0.00016  -0.00031  -0.00128  -0.00158  -0.97660
   D35       -3.12101   0.00000  -0.00105  -0.00156  -0.00262  -3.12363
   D36       -1.01601  -0.00019  -0.00171  -0.00255  -0.00426  -1.02027
   D37       -3.08589   0.00016  -0.00045  -0.00151  -0.00196  -3.08785
   D38        1.05129   0.00000  -0.00119  -0.00180  -0.00299   1.04830
   D39       -1.84971  -0.00005   0.00442   0.00425   0.00868  -1.84103
   D40        0.26477   0.00007   0.00372   0.00418   0.00791   0.27268
   D41        2.35176  -0.00008   0.00413   0.00363   0.00776   2.35952
   D42        1.26410  -0.00003   0.00391   0.00442   0.00833   1.27243
   D43       -2.90460   0.00009   0.00322   0.00435   0.00756  -2.89704
   D44       -0.81762  -0.00006   0.00362   0.00380   0.00742  -0.81020
   D45        0.01675   0.00000   0.00013   0.00019   0.00033   0.01707
   D46       -3.09685  -0.00001   0.00066   0.00004   0.00070  -3.09615
   D47       -2.48628  -0.00008  -0.00793  -0.01499  -0.02293  -2.50921
   D48        1.69984  -0.00010  -0.00692  -0.01498  -0.02191   1.67793
   D49       -0.35520   0.00000  -0.00736  -0.01461  -0.02196  -0.37717
   D50       -0.44825   0.00007  -0.00723  -0.01514  -0.02237  -0.47062
   D51       -2.54532   0.00005  -0.00622  -0.01513  -0.02135  -2.56667
   D52        1.68283   0.00015  -0.00665  -0.01476  -0.02140   1.66142
   D53        1.71387   0.00003  -0.00623  -0.01366  -0.01989   1.69398
   D54       -0.38320   0.00000  -0.00522  -0.01365  -0.01887  -0.40207
   D55       -2.43824   0.00010  -0.00566  -0.01327  -0.01893  -2.45717
   D56        0.94884   0.00015   0.00755   0.01908   0.02663   0.97546
   D57       -1.04825   0.00002   0.00618   0.01918   0.02536  -1.02289
   D58        3.07075   0.00004   0.00600   0.01787   0.02386   3.09461
         Item               Value     Threshold  Converged?
 Maximum Force            0.000718     0.000450     NO 
 RMS     Force            0.000117     0.000300     YES
 Maximum Displacement     0.096128     0.001800     NO 
 RMS     Displacement     0.022216     0.001200     NO 
 Predicted change in Energy=-8.326785D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:26:37 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.839377    0.413931   -1.436912
      2          6           0       -2.650391    0.229935   -0.172775
      3          6           0       -3.920600   -0.583565   -0.373271
      4          1           0       -4.455572   -0.650925    0.567935
      5          1           0       -3.692061   -1.588599   -0.716509
      6          1           0       -4.565767   -0.107714   -1.101851
      7          7           0       -1.762874   -0.324727    0.862409
      8          1           0       -2.912784    1.238961    0.138844
      9          1           0       -1.761854   -1.335664    0.809706
     10          1           0       -2.126675   -0.087932    1.774339
     11          8           0       -2.564628    0.644306   -2.501864
     12          1           0       -1.997038    0.803309   -3.263274
     13          8           0       -0.625930    0.391801   -1.454025
     14          1           0        3.499558    0.420279   -2.041925
     15          6           0        2.862050   -0.421662   -1.793963
     16          8           0        0.796873   -1.657287    0.508129
     17          1           0        2.536252    0.849553    1.215281
     18          1           0        1.880544   -0.261611   -2.229639
     19          1           0        3.297817   -1.317103   -2.221192
     20          6           0        1.938545   -1.755167    0.086142
     21          1           0        2.244131    1.438481   -0.255701
     22          7           0        2.114103    0.622388    0.325307
     23          6           0        2.769721   -0.550793   -0.274764
     24          1           0        1.933664   -3.631485    0.089593
     25          8           0        2.522870   -2.898055   -0.119346
     26          1           0        3.764098   -0.691567    0.136548
     27         29           0        0.143784    0.308520    0.677347
     28         17           0       -0.219403    2.339125    1.648471
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513156   0.000000
     3  C    2.541224   1.521648   0.000000
     4  H    3.463785   2.140851   1.084712   0.000000
     5  H    2.821621   2.165130   1.086340   1.764079   0.000000
     6  H    2.795994   2.155425   1.083284   1.759376   1.762064
     7  N    2.416267   1.472054   2.499937   2.728322   2.795017
     8  H    2.077471   1.088159   2.144658   2.477091   3.055159
     9  H    2.848576   2.050821   2.573960   2.789882   2.473663
    10  H    3.262904   2.041218   2.841839   2.682561   3.302538
    11  O    1.308886   2.367216   2.806641   3.831051   3.073184
    12  H    1.874052   3.210422   3.738400   4.778844   3.883342
    13  O    1.213770   2.401301   3.601975   4.454409   3.723852
    14  H    5.373110   6.430539   7.671431   8.440554   7.583648
    15  C    4.788436   5.782719   6.931733   7.692770   6.743814
    16  O    3.875944   3.988592   4.917753   5.348320   4.653492
    17  H    5.135175   5.404802   6.802077   7.180257   6.961916
    18  H    3.862976   5.000168   6.099429   6.937172   5.924896
    19  H    5.477439   6.478466   7.487218   8.266684   7.155151
    20  C    4.614908   5.006596   5.992770   6.506628   5.689967
    21  H    4.372642   5.042202   6.488945   7.066117   6.679366
    22  N    4.333460   4.806506   6.193542   6.696329   6.299634
    23  C    4.850265   5.477002   6.691127   7.274959   6.559483
    24  H    5.738593   5.999414   6.616379   7.066462   6.039203
    25  O    5.633332   6.045644   6.851251   7.363464   6.379393
    26  H    5.924258   6.487720   7.702348   8.231082   7.558219
    27  Cu   2.900712   2.921694   4.291716   4.699636   4.500622
    28  Cl   3.981241   3.698016   5.131123   5.296516   5.751478
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429523   0.000000
     8  H    2.466822   2.071463   0.000000
     9  H    3.608856   1.012310   2.898860   0.000000
    10  H    3.771211   1.009970   2.247989   1.618780   0.000000
    11  O    2.555412   3.591680   2.729133   3.940967   4.360491
    12  H    3.478518   4.283522   3.550041   4.606483   5.117486
    13  O    3.986962   2.678045   2.912836   3.065768   3.592314
    14  H    8.137075   6.056681   6.822326   6.236793   6.817379
    15  C    7.466596   5.334382   6.312062   5.384699   6.142601
    16  O    5.809572   2.907497   4.720824   2.596435   3.551521
    17  H    7.531543   4.470563   5.567975   4.838737   4.788978
    18  H    6.546031   4.779042   5.553145   4.863977   5.667435
    19  H    8.034395   6.008660   7.118623   5.898047   6.848376
    20  C    6.814067   4.043421   5.701138   3.793742   4.706985
    21  H    7.034302   4.518314   5.175833   4.987874   5.055190
    22  N    6.869534   4.026966   5.067990   4.369399   4.537449
    23  C    7.395254   4.678535   5.972031   4.725174   5.328017
    24  H    7.488599   5.019590   6.871079   4.409786   5.646370
    25  O    7.681152   5.094454   6.835781   4.654359   5.753357
    26  H    8.441633   5.586489   6.950373   5.603940   6.143936
    27  Cu   5.051601   2.017571   3.240110   2.520380   2.552558
    28  Cl   5.695804   3.177468   3.277749   4.072684   3.089359
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962905   0.000000
    13  O    2.218169   2.307089   0.000000
    14  H    6.085728   5.643667   4.167264   0.000000
    15  C    5.575504   5.222084   3.597677   1.084788   0.000000
    16  O    5.065281   5.299429   3.173827   4.257178   3.330368
    17  H    6.314924   6.372622   4.163427   3.423687   3.282939
    18  H    4.544705   4.151879   2.703874   1.766753   1.085718
    19  H    6.188228   5.798066   4.347952   1.758218   1.083620
    20  C    5.721347   5.766559   3.682135   3.420233   2.483122
    21  H    5.366574   5.237982   3.281580   2.409031   2.491627
    22  N    5.466616   5.460048   3.275206   2.750296   2.478058
    23  C    5.902840   5.786776   3.716125   2.144412   1.527471
    24  H    6.725524   6.808784   5.012096   4.838614   3.835707
    25  O    6.641336   6.634301   4.745467   3.957470   3.008639
    26  H    6.985595   6.854497   4.793323   2.460066   2.147885
    27  Cu   4.189944   4.511810   2.267630   4.320666   3.745599
    28  Cl   5.059424   5.444626   3.685487   5.579576   5.382160
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.132052   0.000000
    18  H    3.258470   3.678602   0.000000
    19  H    3.717477   4.133247   1.767144   0.000000
    20  C    1.221093   2.901168   2.756250   2.713542   0.000000
    21  H    3.501681   1.611198   2.630387   3.544947   3.226395
    22  N    2.639211   1.010875   2.713624   3.412838   2.395994
    23  C    2.393612   2.058084   2.166979   2.157475   1.507191
    24  H    2.316231   4.659398   4.091175   3.543587   1.876328
    25  O    2.216370   3.978188   3.437551   2.741844   1.299944
    26  H    3.142469   2.246402   3.054746   2.483475   2.113393
    27  Cu   2.078355   2.511173   3.433942   4.581714   2.798124
    28  Cl   4.278377   3.162295   5.119897   6.380684   4.884756
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010191   0.000000
    23  C    2.057624   1.471827   0.000000
    24  H    5.091186   4.264218   3.212851   0.000000
    25  O    4.347624   3.571880   2.365318   0.963711   0.000000
    26  H    2.645989   2.117685   1.085255   3.463497   2.544547
    27  Cu   2.561025   2.025982   2.922410   4.367238   4.071473
    28  Cl   3.241301   3.184838   4.580974   6.535594   6.170356
                   26         27         28
    26  H    0.000000
    27  Cu   3.794642   0.000000
    28  Cl   5.228698   2.279987   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.02D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.913151   -1.002784    0.886266
      2          6           0        2.581606   -0.427551   -0.343333
      3          6           0        3.571710   -1.376584   -1.002457
      4          1           0        4.023537   -0.885998   -1.857898
      5          1           0        3.078910   -2.283451   -1.341389
      6          1           0        4.357302   -1.648826   -0.308028
      7          7           0        1.528226    0.040489   -1.258906
      8          1           0        3.109312    0.454548    0.013761
      9          1           0        1.238865   -0.715786   -1.866434
     10          1           0        1.904992    0.759571   -1.859746
     11          8           0        2.719322   -1.692376    1.652904
     12          1           0        2.254867   -1.989965    2.442150
     13          8           0        0.746501   -0.807234    1.158157
     14          1           0       -3.167177   -0.426897    2.538214
     15          6           0       -2.809996   -0.976523    1.673865
     16          8           0       -1.288767   -0.679138   -1.273808
     17          1           0       -2.262798    1.906275    0.201542
     18          1           0       -1.806049   -1.337517    1.875253
     19          1           0       -3.465934   -1.824017    1.513455
     20          6           0       -2.391028   -0.824749   -0.768945
     21          1           0       -1.750412    1.277148    1.593525
     22          7           0       -1.885746    1.064538    0.615278
     23          6           0       -2.824425   -0.057556    0.453841
     24          1           0       -2.925982   -2.161128   -1.972491
     25          8           0       -3.269832   -1.671338   -1.217102
     26          1           0       -3.834091    0.303060    0.285590
     27         29           0       -0.105998    0.717020   -0.288231
     28         17           0        0.783373    2.755258    0.214704
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6661455      0.3769760      0.3166247
 Leave Link  202 at Thu Jul  1 11:26:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.8058383013 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2143
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.32D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    290.017 Ang**2
 GePol: Cavity volume                                =    303.758 Ang**3
 Leave Link  301 at Thu Jul  1 11:26:38 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:26:39 2021, MaxMem=  4294967296 cpu:        18.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:26:39 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002682    0.000900   -0.000609 Ang=  -0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05959481378    
 Leave Link  401 at Thu Jul  1 11:26:43 2021, MaxMem=  4294967296 cpu:        46.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13777347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for   2134.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.03D-15 for   1900   1210.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2134.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-10 for   1627   1572.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    503.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.72D-15 for   2112     52.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1994.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.71D-16 for   2118   1553.
 E= -2747.59989822628    
 DIIS: error= 1.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59989822628     IErMin= 1 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 5.12D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.72D-04 MaxDP=6.45D-02              OVMax= 4.74D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.59D-04    CP:  9.98D-01
 E= -2747.60082468620     Delta-E=       -0.000926459918 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60082468620     IErMin= 2 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 5.12D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.535D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.534D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=4.20D-02 DE=-9.26D-04 OVMax= 1.64D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  1.00D+00  1.15D+00
 E= -2747.60085798342     Delta-E=       -0.000033297223 Rises=F Damp=F
 DIIS: error= 9.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60085798342     IErMin= 3 ErrMin= 9.01D-05
 ErrMax= 9.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 7.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-01 0.405D+00 0.625D+00
 Coeff:     -0.298D-01 0.405D+00 0.625D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.08D-05 MaxDP=4.49D-03 DE=-3.33D-05 OVMax= 7.96D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.31D-05    CP:  1.00D+00  1.16D+00  9.01D-01
 E= -2747.60086353399     Delta-E=       -0.000005550572 Rises=F Damp=F
 DIIS: error= 4.32D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086353399     IErMin= 4 ErrMin= 4.32D-05
 ErrMax= 4.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-06 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-03-0.100D+00 0.314D+00 0.786D+00
 Coeff:      0.303D-03-0.100D+00 0.314D+00 0.786D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=7.13D-03 DE=-5.55D-06 OVMax= 3.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.00D+00  1.17D+00  1.09D+00  7.61D-01
 E= -2747.60086548948     Delta-E=       -0.000001955490 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086548948     IErMin= 5 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 8.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-03-0.527D-01 0.109D+00 0.320D+00 0.623D+00
 Coeff:      0.944D-03-0.527D-01 0.109D+00 0.320D+00 0.623D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.07D-03 DE=-1.96D-06 OVMax= 2.23D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.31D-06    CP:  1.00D+00  1.17D+00  1.06D+00  8.88D-01  6.62D-01
 E= -2747.60086568531     Delta-E=       -0.000000195829 Rises=F Damp=F
 DIIS: error= 9.99D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086568531     IErMin= 6 ErrMin= 9.99D-06
 ErrMax= 9.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-03 0.335D-02-0.349D-01-0.670D-01 0.238D+00 0.860D+00
 Coeff:      0.315D-03 0.335D-02-0.349D-01-0.670D-01 0.238D+00 0.860D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.84D-06 MaxDP=8.68D-04 DE=-1.96D-07 OVMax= 3.27D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.00D+00  1.17D+00  1.07D+00  8.57D-01  9.70D-01
                    CP:  1.05D+00
 E= -2747.60086587770     Delta-E=       -0.000000192392 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086587770     IErMin= 7 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03 0.257D-01-0.669D-01-0.178D+00-0.153D+00 0.427D+00
 Coeff-Com:  0.945D+00
 Coeff:     -0.263D-03 0.257D-01-0.669D-01-0.178D+00-0.153D+00 0.427D+00
 Coeff:      0.945D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.56D-06 MaxDP=6.03D-04 DE=-1.92D-07 OVMax= 4.07D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  1.00D+00  1.17D+00  1.07D+00  9.04D-01  1.00D+00
                    CP:  1.58D+00  1.38D+00
 E= -2747.60086607090     Delta-E=       -0.000000193194 Rises=F Damp=F
 DIIS: error= 7.84D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086607090     IErMin= 8 ErrMin= 7.84D-06
 ErrMax= 7.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-03 0.444D-02 0.997D-02 0.607D-02-0.227D+00-0.555D+00
 Coeff-Com:  0.250D+00 0.151D+01
 Coeff:     -0.313D-03 0.444D-02 0.997D-02 0.607D-02-0.227D+00-0.555D+00
 Coeff:      0.250D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.62D-06 MaxDP=5.93D-04 DE=-1.93D-07 OVMax= 6.65D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  1.00D+00  1.17D+00  1.06D+00  8.76D-01  1.25D+00
                    CP:  1.85D+00  2.54D+00  2.09D+00
 E= -2747.60086630463     Delta-E=       -0.000000233731 Rises=F Damp=F
 DIIS: error= 5.65D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086630463     IErMin= 9 ErrMin= 5.65D-06
 ErrMax= 5.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 6.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.235D-01 0.686D-01 0.175D+00 0.537D-01-0.641D+00
 Coeff-Com: -0.847D+00 0.648D+00 0.157D+01
 Coeff:      0.135D-03-0.235D-01 0.686D-01 0.175D+00 0.537D-01-0.641D+00
 Coeff:     -0.847D+00 0.648D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=9.37D-04 DE=-2.34D-07 OVMax= 9.04D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.10D-06    CP:  1.00D+00  1.17D+00  1.05D+00  8.88D-01  1.39D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  1.84D+00
 E= -2747.60086647614     Delta-E=       -0.000000171508 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086647614     IErMin=10 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-09 BMatP= 3.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.104D-01 0.217D-01 0.617D-01 0.101D+00-0.536D-01
 Coeff-Com: -0.380D+00-0.286D+00 0.565D+00 0.980D+00
 Coeff:      0.162D-03-0.104D-01 0.217D-01 0.617D-01 0.101D+00-0.536D-01
 Coeff:     -0.380D+00-0.286D+00 0.565D+00 0.980D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=4.19D-04 DE=-1.72D-07 OVMax= 3.59D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.51D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.82D-01  1.47D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  2.32D+00  1.63D+00
 E= -2747.60086649773     Delta-E=       -0.000000021591 Rises=F Damp=F
 DIIS: error= 7.26D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086649773     IErMin=11 ErrMin= 7.26D-07
 ErrMax= 7.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 6.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04 0.117D-02-0.575D-02-0.134D-01 0.188D-01 0.860D-01
 Coeff-Com:  0.514D-01-0.187D+00-0.113D+00 0.253D+00 0.909D+00
 Coeff:      0.216D-04 0.117D-02-0.575D-02-0.134D-01 0.188D-01 0.860D-01
 Coeff:      0.514D-01-0.187D+00-0.113D+00 0.253D+00 0.909D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.33D-04 DE=-2.16D-08 OVMax= 7.05D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.80D-01  1.50D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  2.45D+00  1.75D+00
                    CP:  1.16D+00
 E= -2747.60086649893     Delta-E=       -0.000000001203 Rises=F Damp=F
 DIIS: error= 5.82D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086649893     IErMin=12 ErrMin= 5.82D-07
 ErrMax= 5.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 8.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.949D-05 0.183D-02-0.529D-02-0.137D-01-0.346D-02 0.465D-01
 Coeff-Com:  0.716D-01-0.526D-01-0.125D+00 0.195D-03 0.444D+00 0.636D+00
 Coeff:     -0.949D-05 0.183D-02-0.529D-02-0.137D-01-0.346D-02 0.465D-01
 Coeff:      0.716D-01-0.526D-01-0.125D+00 0.195D-03 0.444D+00 0.636D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.19D-05 DE=-1.20D-09 OVMax= 1.01D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.80D-01  1.51D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  2.46D+00  1.77D+00
                    CP:  1.20D+00  1.13D+00
 E= -2747.60086649912     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 5.38D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60086649912     IErMin=13 ErrMin= 5.38D-07
 ErrMax= 5.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-05 0.567D-04 0.365D-03 0.638D-03-0.485D-02-0.114D-01
 Coeff-Com:  0.126D-03 0.343D-01 0.259D-02-0.554D-01-0.123D+00 0.118D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.632D-05 0.567D-04 0.365D-03 0.638D-03-0.485D-02-0.114D-01
 Coeff:      0.126D-03 0.343D-01 0.259D-02-0.554D-01-0.123D+00 0.118D+00
 Coeff:      0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=3.53D-05 DE=-1.86D-10 OVMax= 1.16D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.81D-01  1.50D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.45D+00  1.78D+00
                    CP:  1.23D+00  1.44D+00  1.66D+00
 E= -2747.60086649944     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086649944     IErMin=14 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.758D-05-0.154D-02 0.451D-02 0.115D-01 0.294D-02-0.415D-01
 Coeff-Com: -0.581D-01 0.459D-01 0.105D+00-0.472D-02-0.381D+00-0.534D+00
 Coeff-Com:  0.807D-01 0.177D+01
 Coeff:      0.758D-05-0.154D-02 0.451D-02 0.115D-01 0.294D-02-0.415D-01
 Coeff:     -0.581D-01 0.459D-01 0.105D+00-0.472D-02-0.381D+00-0.534D+00
 Coeff:      0.807D-01 0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=7.94D-05 DE=-3.21D-10 OVMax= 2.38D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.82D-01  1.51D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  2.45D+00  1.80D+00
                    CP:  1.32D+00  2.27D+00  3.00D+00  3.00D+00
 E= -2747.60086649983     Delta-E=       -0.000000000394 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60086649983     IErMin=15 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 9.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.748D-03 0.160D-02 0.439D-02 0.681D-02-0.610D-02
 Coeff-Com: -0.252D-01-0.176D-01 0.442D-01 0.565D-01-0.383D-01-0.378D+00
 Coeff-Com: -0.105D+01 0.798D+00 0.160D+01
 Coeff:      0.101D-04-0.748D-03 0.160D-02 0.439D-02 0.681D-02-0.610D-02
 Coeff:     -0.252D-01-0.176D-01 0.442D-01 0.565D-01-0.383D-01-0.378D+00
 Coeff:     -0.105D+01 0.798D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.57D-07 MaxDP=1.15D-04 DE=-3.94D-10 OVMax= 3.40D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.82D-01  1.51D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.45D+00  1.82D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2747.60086650012     Delta-E=       -0.000000000290 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086650012     IErMin=16 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-06 0.480D-03-0.158D-02-0.388D-02 0.405D-03 0.185D-01
 Coeff-Com:  0.167D-01-0.248D-01-0.357D-01 0.209D-01 0.162D+00 0.125D+00
 Coeff-Com: -0.349D+00-0.549D+00 0.473D+00 0.115D+01
 Coeff:     -0.462D-06 0.480D-03-0.158D-02-0.388D-02 0.405D-03 0.185D-01
 Coeff:      0.167D-01-0.248D-01-0.357D-01 0.209D-01 0.162D+00 0.125D+00
 Coeff:     -0.349D+00-0.549D+00 0.473D+00 0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=5.60D-05 DE=-2.90D-10 OVMax= 1.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.17D+00  1.05D+00  8.83D-01  1.51D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.44D+00  1.83D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.60086650018     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60086650018     IErMin=17 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05 0.242D-03-0.691D-03-0.173D-02-0.861D-03 0.669D-02
 Coeff-Com:  0.769D-02-0.489D-02-0.166D-01-0.188D-03 0.552D-01 0.832D-01
 Coeff-Com:  0.175D-01-0.263D+00-0.445D-01 0.340D+00 0.822D+00
 Coeff:     -0.142D-05 0.242D-03-0.691D-03-0.173D-02-0.861D-03 0.669D-02
 Coeff:      0.769D-02-0.489D-02-0.166D-01-0.188D-03 0.552D-01 0.832D-01
 Coeff:      0.175D-01-0.263D+00-0.445D-01 0.340D+00 0.822D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.64D-08 MaxDP=1.04D-05 DE=-6.00D-11 OVMax= 2.40D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.17D+00  1.05D+00  8.84D-01  1.51D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.44D+00  1.84D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.21D+00
 E= -2747.60086650012     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 9.25D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60086650018     IErMin=18 ErrMin= 9.25D-09
 ErrMax= 9.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-08-0.696D-04 0.230D-03 0.575D-03-0.181D-03-0.266D-02
 Coeff-Com: -0.264D-02 0.422D-02 0.510D-02-0.362D-02-0.247D-01-0.188D-01
 Coeff-Com:  0.599D-01 0.812D-01-0.767D-01-0.189D+00 0.304D-01 0.114D+01
 Coeff:      0.591D-08-0.696D-04 0.230D-03 0.575D-03-0.181D-03-0.266D-02
 Coeff:     -0.264D-02 0.422D-02 0.510D-02-0.362D-02-0.247D-01-0.188D-01
 Coeff:      0.599D-01 0.812D-01-0.767D-01-0.189D+00 0.304D-01 0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=2.55D-06 DE= 6.18D-11 OVMax= 5.79D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.98D-09    CP:  1.00D+00  1.17D+00  1.05D+00  8.84D-01  1.51D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.44D+00  1.84D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.29D+00  1.61D+00
 E= -2747.60086650024     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 8.64D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60086650024     IErMin=19 ErrMin= 8.64D-09
 ErrMax= 8.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-14 BMatP= 1.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-06-0.454D-04 0.133D-03 0.339D-03 0.612D-04-0.125D-02
 Coeff-Com: -0.165D-02 0.149D-02 0.305D-02-0.530D-03-0.116D-01-0.143D-01
 Coeff-Com:  0.700D-02 0.500D-01-0.626D-02-0.791D-01-0.111D+00 0.192D+00
 Coeff-Com:  0.972D+00
 Coeff:      0.200D-06-0.454D-04 0.133D-03 0.339D-03 0.612D-04-0.125D-02
 Coeff:     -0.165D-02 0.149D-02 0.305D-02-0.530D-03-0.116D-01-0.143D-01
 Coeff:      0.700D-02 0.500D-01-0.626D-02-0.791D-01-0.111D+00 0.192D+00
 Coeff:      0.972D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.00D-06 DE=-1.16D-10 OVMax= 1.68D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.85D-09    CP:  1.00D+00  1.17D+00  1.05D+00  8.84D-01  1.51D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  2.44D+00  1.84D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.28D+00  1.82D+00  1.42D+00
 E= -2747.60086650022     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 7.68D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60086650024     IErMin=20 ErrMin= 7.68D-09
 ErrMax= 7.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-14 BMatP= 6.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-08 0.188D-04-0.621D-04-0.154D-03 0.512D-04 0.745D-03
 Coeff-Com:  0.684D-03-0.118D-02-0.134D-02 0.103D-02 0.668D-02 0.518D-02
 Coeff-Com: -0.172D-01-0.218D-01 0.217D-01 0.523D-01-0.103D-01-0.325D+00
 Coeff-Com: -0.954D-02 0.130D+01
 Coeff:      0.377D-08 0.188D-04-0.621D-04-0.154D-03 0.512D-04 0.745D-03
 Coeff:      0.684D-03-0.118D-02-0.134D-02 0.103D-02 0.668D-02 0.518D-02
 Coeff:     -0.172D-01-0.218D-01 0.217D-01 0.523D-01-0.103D-01-0.325D+00
 Coeff:     -0.954D-02 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.15D-06 DE= 1.55D-11 OVMax= 1.71D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60086650019     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 6.59D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60086650024     IErMin=20 ErrMin= 6.59D-09
 ErrMax= 6.59D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 3.41D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.90D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.41D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.54D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.80D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.997D-04-0.107D-03-0.927D-04 0.253D-04 0.948D-03 0.170D-02
 Coeff-Com: -0.412D-03-0.836D-02 0.480D-03 0.183D-01 0.345D-01-0.710D-01
 Coeff-Com: -0.443D+00 0.198D+00 0.127D+01
 Coeff:      0.997D-04-0.107D-03-0.927D-04 0.253D-04 0.948D-03 0.170D-02
 Coeff:     -0.412D-03-0.836D-02 0.480D-03 0.183D-01 0.345D-01-0.710D-01
 Coeff:     -0.443D+00 0.198D+00 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=2.46D-06 DE= 3.09D-11 OVMax= 1.75D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  1.00D+00
 E= -2747.60086650021     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 5.11D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.60086650024     IErMin=16 ErrMin= 5.11D-09
 ErrMax= 5.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.371D-04 0.464D-04-0.220D-03-0.684D-03 0.335D-03 0.772D-02
 Coeff-Com:  0.269D-02-0.118D-01-0.185D-01 0.308D-01 0.222D+00-0.155D+00
 Coeff-Com: -0.125D+01 0.172D+00 0.200D+01
 Coeff:      0.371D-04 0.464D-04-0.220D-03-0.684D-03 0.335D-03 0.772D-02
 Coeff:      0.269D-02-0.118D-01-0.185D-01 0.308D-01 0.222D+00-0.155D+00
 Coeff:     -0.125D+01 0.172D+00 0.200D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=2.54D-06 DE=-1.73D-11 OVMax= 3.49D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.96D+00
 E= -2747.60086650018     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.39D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.60086650024     IErMin=16 ErrMin= 2.39D-09
 ErrMax= 2.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-15 BMatP= 1.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.20D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.495D-04-0.858D-04-0.450D-03-0.263D-03 0.277D-02 0.203D-02
 Coeff-Com: -0.336D-02-0.918D-02-0.447D-02 0.807D-01 0.187D+00-0.315D+00
 Coeff-Com: -0.549D+00 0.314D+00 0.130D+01
 Coeff:      0.495D-04-0.858D-04-0.450D-03-0.263D-03 0.277D-02 0.203D-02
 Coeff:     -0.336D-02-0.918D-02-0.447D-02 0.807D-01 0.187D+00-0.315D+00
 Coeff:     -0.549D+00 0.314D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=3.43D-06 DE= 2.46D-11 OVMax= 1.89D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.58D-09    CP:  1.00D+00  1.63D+00  2.25D+00
 E= -2747.60086650016     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 7.95D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.60086650024     IErMin=16 ErrMin= 7.95D-10
 ErrMax= 7.95D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 4.50D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.89D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.177D-04 0.548D-04-0.370D-03-0.160D-02 0.811D-03 0.300D-02
 Coeff-Com:  0.267D-03-0.179D-01-0.415D-01 0.145D+00 0.241D+00-0.326D+00
 Coeff-Com: -0.455D+00 0.589D+00 0.863D+00
 Coeff:      0.177D-04 0.548D-04-0.370D-03-0.160D-02 0.811D-03 0.300D-02
 Coeff:      0.267D-03-0.179D-01-0.415D-01 0.145D+00 0.241D+00-0.326D+00
 Coeff:     -0.455D+00 0.589D+00 0.863D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.57D-06 DE= 2.36D-11 OVMax= 8.13D-08

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.82D-10    CP:  1.00D+00  1.44D+00  2.80D+00  1.34D+00
 E= -2747.60086650018     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.14D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.60086650024     IErMin=16 ErrMin= 4.14D-10
 ErrMax= 4.14D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-16 BMatP= 1.44D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.46D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.462D-04-0.137D-03-0.996D-03 0.122D-03 0.169D-02 0.122D-02
 Coeff-Com: -0.657D-02-0.271D-01 0.295D-01 0.145D+00-0.450D-01-0.245D+00
 Coeff-Com:  0.517D-01 0.361D+00 0.735D+00
 Coeff:      0.462D-04-0.137D-03-0.996D-03 0.122D-03 0.169D-02 0.122D-02
 Coeff:     -0.657D-02-0.271D-01 0.295D-01 0.145D+00-0.450D-01-0.245D+00
 Coeff:      0.517D-01 0.361D+00 0.735D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.98D-10 MaxDP=1.71D-07 DE=-1.64D-11 OVMax= 1.52D-08

 Error on total polarization charges =  0.01408
 SCF Done:  E(UBHandHLYP) =  -2747.60086650     A.U. after   25 cycles
            NFock= 25  Conv=0.90D-09     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739213155810D+03 PE=-9.670777847462D+03 EE= 2.602157986850D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:30:33 2021, MaxMem=  4294967296 cpu:      3630.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15752083D+03


 **** Warning!!: The largest beta MO coefficient is  0.15580567D+03

 Leave Link  801 at Thu Jul  1 11:30:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:30:34 2021, MaxMem=  4294967296 cpu:        23.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:30:35 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:35:06 2021, MaxMem=  4294967296 cpu:      4282.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.99D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-03 5.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.41D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.32D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 3.28D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-15 3.06D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-15 4.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:53:11 2021, MaxMem=  4294967296 cpu:     17341.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Thu Jul  1 11:53:22 2021, MaxMem=  4294967296 cpu:       169.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:53:22 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:57:00 2021, MaxMem=  4294967296 cpu:      3475.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.67042998D+00-3.08829030D+00-8.48550345D-01
 Polarizability= 1.70423796D+02 4.36875766D+00 1.53180453D+02
                -5.79159367D+00 2.66532672D+00 1.42918865D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000005737   -0.000000219   -0.000006815
      2        6          -0.000008232    0.000024607    0.000011966
      3        6          -0.000004488    0.000006224    0.000006125
      4        1           0.000006367    0.000005000    0.000004687
      5        1           0.000010060    0.000005028    0.000012049
      6        1          -0.000000452    0.000007632    0.000005293
      7        7           0.000007636   -0.000003999   -0.000002889
      8        1          -0.000004633    0.000004732    0.000005701
      9        1           0.000012147   -0.000013280   -0.000007335
     10        1           0.000001852   -0.000002427   -0.000000671
     11        8           0.000001968   -0.000000649    0.000005818
     12        1           0.000000079    0.000000623   -0.000000836
     13        8          -0.000012386    0.000006632   -0.000004375
     14        1          -0.000000619   -0.000003411   -0.000006606
     15        6          -0.000001319   -0.000001644   -0.000005293
     16        8          -0.000027028    0.000027699    0.000003403
     17        1           0.000003544    0.000000472   -0.000023826
     18        1          -0.000001428   -0.000003952   -0.000002020
     19        1          -0.000000984   -0.000000263   -0.000005171
     20        6          -0.000007625    0.000016710   -0.000017926
     21        1          -0.000002146   -0.000006090   -0.000004567
     22        7          -0.000007287    0.000006322   -0.000010434
     23        6           0.000016836   -0.000001577    0.000009789
     24        1          -0.000003751   -0.000007437   -0.000006709
     25        8          -0.000001905   -0.000011970   -0.000004869
     26        1          -0.000001462   -0.000011706    0.000012992
     27       29           0.000027478   -0.000037769    0.000005638
     28       17           0.000003516   -0.000005289    0.000026881
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000037769 RMS     0.000010546
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  1 11:57:01 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000122747 RMS     0.000021965
 Search for a local minimum.
 Step number   4 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21965D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.14D-06 DEPred=-8.33D-06 R= 9.78D-01
 TightC=F SS=  1.41D+00  RLast= 9.01D-02 DXNew= 8.4853D-01 2.7021D-01
 Trust test= 9.78D-01 RLast= 9.01D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00128   0.00215   0.00277   0.00284   0.00391
     Eigenvalues ---    0.00562   0.01051   0.01925   0.01948   0.02021
     Eigenvalues ---    0.02842   0.03221   0.03835   0.03900   0.04078
     Eigenvalues ---    0.04287   0.04481   0.04575   0.04795   0.04833
     Eigenvalues ---    0.04878   0.04949   0.05271   0.05600   0.05794
     Eigenvalues ---    0.05995   0.06045   0.06574   0.08025   0.08398
     Eigenvalues ---    0.08948   0.09748   0.10781   0.11043   0.12561
     Eigenvalues ---    0.13119   0.13324   0.13431   0.14110   0.14733
     Eigenvalues ---    0.15805   0.15812   0.15991   0.16155   0.17911
     Eigenvalues ---    0.19188   0.20116   0.20622   0.24972   0.25472
     Eigenvalues ---    0.26040   0.26189   0.30294   0.30840   0.34028
     Eigenvalues ---    0.34836   0.36013   0.36059   0.36181   0.36485
     Eigenvalues ---    0.36534   0.36658   0.36905   0.37123   0.37367
     Eigenvalues ---    0.41801   0.47032   0.47540   0.47740   0.47813
     Eigenvalues ---    0.49723   0.52553   0.55171   0.55511   0.69915
     Eigenvalues ---    0.85879   0.88975   1.20200
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.33155213D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.39D-05 SmlDif=  1.00D-05
 RMS Error=  0.9507651357D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.79690    0.17692    0.02618
 Iteration  1 RMS(Cart)=  0.00536543 RMS(Int)=  0.00000916
 Iteration  2 RMS(Cart)=  0.00002443 RMS(Int)=  0.00000028
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000028
 ITry= 1 IFail=0 DXMaxC= 2.19D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85945   0.00001  -0.00001   0.00007   0.00007   2.85952
    R2        2.47344   0.00000   0.00004  -0.00002   0.00002   2.47346
    R3        2.29369  -0.00001  -0.00001  -0.00001  -0.00002   2.29368
    R4        2.87550  -0.00002   0.00006  -0.00008  -0.00001   2.87548
    R5        2.78178   0.00002  -0.00005   0.00005   0.00000   2.78178
    R6        2.05632   0.00000  -0.00004   0.00003  -0.00001   2.05632
    R7        2.04981   0.00000  -0.00001   0.00000  -0.00001   2.04980
    R8        2.05288   0.00000   0.00003  -0.00001   0.00002   2.05290
    R9        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
   R10        1.91299   0.00001  -0.00002   0.00004   0.00001   1.91300
   R11        1.90857   0.00000  -0.00001   0.00000  -0.00001   1.90855
   R12        3.81266  -0.00001   0.00012  -0.00014  -0.00002   3.81264
   R13        1.81963   0.00000   0.00000   0.00001   0.00000   1.81963
   R14        2.04995   0.00000  -0.00001   0.00000  -0.00001   2.04994
   R15        2.05171   0.00000   0.00004  -0.00001   0.00003   2.05174
   R16        2.04774   0.00000  -0.00001  -0.00001  -0.00002   2.04772
   R17        2.88650   0.00000   0.00001  -0.00006  -0.00005   2.88645
   R18        2.30753   0.00003   0.00002  -0.00003   0.00000   2.30753
   R19        1.91028  -0.00002   0.00000  -0.00010  -0.00010   1.91017
   R20        2.84818  -0.00001  -0.00003   0.00009   0.00007   2.84824
   R21        2.45654   0.00001  -0.00003   0.00005   0.00002   2.45656
   R22        1.90898   0.00000   0.00000   0.00000   0.00000   1.90898
   R23        2.78135  -0.00004   0.00007   0.00008   0.00015   2.78150
   R24        3.82855  -0.00002   0.00036  -0.00012   0.00025   3.82880
   R25        2.05083   0.00001  -0.00002   0.00004   0.00002   2.05085
   R26        1.82115   0.00000   0.00000  -0.00001   0.00000   1.82115
   R27        4.30855   0.00001  -0.00033   0.00037   0.00003   4.30859
    A1        1.98685   0.00001  -0.00013   0.00015   0.00002   1.98686
    A2        2.14766   0.00000   0.00016  -0.00015   0.00001   2.14766
    A3        2.14801  -0.00001  -0.00002   0.00000  -0.00002   2.14799
    A4        1.98487  -0.00001  -0.00037   0.00030  -0.00008   1.98479
    A5        1.88617   0.00003   0.00009  -0.00010  -0.00001   1.88615
    A6        1.82940   0.00000   0.00027  -0.00009   0.00017   1.82957
    A7        1.97632  -0.00003  -0.00012  -0.00007  -0.00020   1.97613
    A8        1.90941   0.00000   0.00011  -0.00004   0.00007   1.90948
    A9        1.86857   0.00001   0.00008   0.00000   0.00008   1.86865
   A10        1.90770   0.00000   0.00007  -0.00009  -0.00002   1.90768
   A11        1.93973  -0.00002  -0.00015  -0.00001  -0.00016   1.93957
   A12        1.92936   0.00000   0.00002   0.00007   0.00008   1.92945
   A13        1.89701   0.00001   0.00002  -0.00003  -0.00002   1.89700
   A14        1.89350   0.00000   0.00003   0.00002   0.00005   1.89355
   A15        1.89566   0.00001   0.00002   0.00005   0.00007   1.89573
   A16        1.91801  -0.00001  -0.00013   0.00010  -0.00003   1.91798
   A17        1.90651  -0.00002   0.00006  -0.00006   0.00000   1.90651
   A18        1.96817   0.00006   0.00021  -0.00002   0.00019   1.96836
   A19        1.85617   0.00001  -0.00011   0.00011   0.00000   1.85616
   A20        1.88358  -0.00002  -0.00080   0.00044  -0.00036   1.88322
   A21        1.92798  -0.00002   0.00073  -0.00055   0.00018   1.92817
   A22        1.92391   0.00000  -0.00003  -0.00001  -0.00004   1.92388
   A23        1.90195   0.00000  -0.00003  -0.00002  -0.00005   1.90190
   A24        1.89115   0.00000   0.00003   0.00006   0.00009   1.89124
   A25        1.90549   0.00000   0.00000   0.00007   0.00007   1.90556
   A26        1.90408   0.00000  -0.00009  -0.00006  -0.00015   1.90393
   A27        1.93577   0.00000  -0.00002   0.00002   0.00000   1.93577
   A28        1.92471   0.00000   0.00010  -0.00007   0.00004   1.92475
   A29        2.13448  -0.00005   0.00010   0.00027   0.00037   2.13485
   A30        2.14762   0.00002  -0.00007  -0.00009  -0.00016   2.14746
   A31        2.00072   0.00003  -0.00003  -0.00016  -0.00020   2.00053
   A32        1.84529  -0.00001   0.00002  -0.00007  -0.00005   1.84524
   A33        1.93055   0.00001   0.00010   0.00000   0.00010   1.93065
   A34        1.86290   0.00003   0.00013   0.00009   0.00021   1.86311
   A35        1.93062   0.00005  -0.00016   0.00014  -0.00001   1.93061
   A36        1.92866   0.00005  -0.00030  -0.00079  -0.00110   1.92756
   A37        1.96120  -0.00012   0.00021   0.00059   0.00080   1.96200
   A38        1.91670   0.00001  -0.00007   0.00035   0.00027   1.91697
   A39        1.94447   0.00005  -0.00007   0.00041   0.00034   1.94481
   A40        1.90978  -0.00002  -0.00004  -0.00002  -0.00005   1.90973
   A41        1.86886  -0.00008   0.00030   0.00024   0.00054   1.86940
   A42        1.88692   0.00003  -0.00010  -0.00057  -0.00066   1.88626
   A43        1.93587   0.00001  -0.00002  -0.00043  -0.00045   1.93542
   A44        1.93907   0.00000   0.00003   0.00001   0.00004   1.93911
   A45        1.66085   0.00000   0.00058  -0.00036   0.00021   1.66106
   A46        1.66187   0.00003   0.00027  -0.00014   0.00012   1.66200
   A47        3.32272   0.00003   0.00084  -0.00051   0.00034   3.32306
   A48        3.14721  -0.00003   0.00119   0.00014   0.00133   3.14854
    D1        0.70410   0.00000   0.00251  -0.00258  -0.00007   0.70404
    D2        2.91423  -0.00002   0.00215  -0.00254  -0.00039   2.91384
    D3       -1.38060   0.00000   0.00241  -0.00263  -0.00022  -1.38082
    D4       -2.47588   0.00001   0.00274  -0.00266   0.00008  -2.47580
    D5       -0.26575  -0.00002   0.00237  -0.00262  -0.00025  -0.26600
    D6        1.72260   0.00001   0.00263  -0.00271  -0.00008   1.72253
    D7        3.08455   0.00001   0.00044  -0.00013   0.00031   3.08486
    D8       -0.01865   0.00000   0.00022  -0.00005   0.00016  -0.01849
    D9       -3.11852   0.00000  -0.00009  -0.00002  -0.00011  -3.11864
   D10        1.07088   0.00001  -0.00007   0.00009   0.00002   1.07090
   D11       -1.03551   0.00000  -0.00001  -0.00002  -0.00002  -1.03553
   D12        1.00264   0.00000   0.00019  -0.00006   0.00013   1.00277
   D13       -1.09115   0.00000   0.00022   0.00005   0.00026  -1.09088
   D14        3.08565   0.00000   0.00028  -0.00006   0.00022   3.08587
   D15       -1.07992   0.00000   0.00009   0.00002   0.00010  -1.07981
   D16        3.10949   0.00001   0.00011   0.00012   0.00024   3.10973
   D17        1.00310   0.00000   0.00017   0.00002   0.00019   1.00329
   D18       -1.53931   0.00001   0.00003   0.00010   0.00013  -1.53917
   D19        2.71376   0.00002   0.00020  -0.00005   0.00015   2.71391
   D20        0.56293   0.00001  -0.00094   0.00072  -0.00022   0.56271
   D21        0.67579   0.00000  -0.00048   0.00036  -0.00012   0.67567
   D22       -1.35434   0.00001  -0.00031   0.00021  -0.00010  -1.35444
   D23        2.77802   0.00000  -0.00145   0.00097  -0.00047   2.77755
   D24        2.78165  -0.00001  -0.00036   0.00026  -0.00010   2.78156
   D25        0.75153   0.00000  -0.00019   0.00011  -0.00008   0.75145
   D26       -1.39930   0.00000  -0.00132   0.00087  -0.00045  -1.39975
   D27        1.38804   0.00000  -0.00124   0.00224   0.00100   1.38905
   D28       -2.77329   0.00001  -0.00182   0.00266   0.00083  -2.77245
   D29       -0.75080  -0.00001  -0.00202   0.00274   0.00073  -0.75007
   D30       -3.09620  -0.00003   0.00051  -0.00038   0.00014  -3.09607
   D31        1.11940   0.00003   0.00023  -0.00115  -0.00092   1.11848
   D32       -1.02763   0.00000   0.00033  -0.00087  -0.00054  -1.02817
   D33        1.09098  -0.00003   0.00056  -0.00041   0.00015   1.09113
   D34       -0.97660   0.00003   0.00028  -0.00119  -0.00091  -0.97751
   D35       -3.12363   0.00000   0.00038  -0.00091  -0.00053  -3.12416
   D36       -1.02027  -0.00003   0.00062  -0.00030   0.00032  -1.01996
   D37       -3.08785   0.00003   0.00033  -0.00108  -0.00074  -3.08860
   D38        1.04830   0.00000   0.00044  -0.00080  -0.00036   1.04794
   D39       -1.84103   0.00000  -0.00113  -0.00423  -0.00535  -1.84639
   D40        0.27268   0.00001  -0.00107  -0.00339  -0.00446   0.26822
   D41        2.35952  -0.00001  -0.00098  -0.00407  -0.00505   2.35447
   D42        1.27243   0.00000  -0.00113  -0.00374  -0.00487   1.26756
   D43       -2.89704   0.00001  -0.00107  -0.00290  -0.00397  -2.90101
   D44       -0.81020  -0.00001  -0.00099  -0.00358  -0.00456  -0.81476
   D45        0.01707   0.00000  -0.00005  -0.00018  -0.00023   0.01684
   D46       -3.09615   0.00000  -0.00005  -0.00068  -0.00073  -3.09688
   D47       -2.50921  -0.00001   0.00351   0.00540   0.00892  -2.50029
   D48        1.67793   0.00000   0.00345   0.00459   0.00804   1.68597
   D49       -0.37717   0.00000   0.00340   0.00536   0.00877  -0.36840
   D50       -0.47062   0.00001   0.00350   0.00540   0.00891  -0.46171
   D51       -2.56667   0.00001   0.00344   0.00459   0.00803  -2.55863
   D52        1.66142   0.00002   0.00339   0.00537   0.00876   1.67018
   D53        1.69398   0.00003   0.00314   0.00491   0.00805   1.70203
   D54       -0.40207   0.00003   0.00308   0.00410   0.00718  -0.39490
   D55       -2.45717   0.00004   0.00303   0.00487   0.00790  -2.44927
   D56        0.97546   0.00000  -0.00432  -0.00387  -0.00819   0.96728
   D57       -1.02289  -0.00003  -0.00426  -0.00344  -0.00770  -1.03059
   D58        3.09461  -0.00005  -0.00398  -0.00346  -0.00744   3.08717
         Item               Value     Threshold  Converged?
 Maximum Force            0.000123     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.021941     0.001800     NO 
 RMS     Displacement     0.005366     0.001200     NO 
 Predicted change in Energy=-5.442011D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:57:04 2021, MaxMem=  4294967296 cpu:        49.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.842317    0.416253   -1.435907
      2          6           0       -2.652259    0.230136   -0.171351
      3          6           0       -3.921946   -0.584135   -0.371962
      4          1           0       -4.456142   -0.653145    0.569560
      5          1           0       -3.692666   -1.588547   -0.716550
      6          1           0       -4.568061   -0.107977   -1.099499
      7          7           0       -1.763627   -0.325462    0.862371
      8          1           0       -2.915164    1.238525    0.141882
      9          1           0       -1.762049   -1.336327    0.808196
     10          1           0       -2.126892   -0.090211    1.774907
     11          8           0       -2.568539    0.647229   -2.500080
     12          1           0       -2.001607    0.807294   -3.261761
     13          8           0       -0.628876    0.395018   -1.453973
     14          1           0        3.510020    0.416925   -2.038953
     15          6           0        2.871179   -0.424573   -1.792956
     16          8           0        0.795097   -1.656304    0.505385
     17          1           0        2.535065    0.857227    1.208560
     18          1           0        1.892155   -0.265419   -2.234546
     19          1           0        3.309270   -1.320839   -2.216026
     20          6           0        1.937235   -1.754613    0.084769
     21          1           0        2.239005    1.437117   -0.265140
     22          7           0        2.112200    0.623895    0.320586
     23          6           0        2.770180   -0.550806   -0.274092
     24          1           0        1.931157   -3.630960    0.087667
     25          8           0        2.521032   -2.897833   -0.120443
     26          1           0        3.762175   -0.691257    0.143064
     27         29           0        0.142727    0.308491    0.676708
     28         17           0       -0.219290    2.337026    1.652625
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513190   0.000000
     3  C    2.541183   1.521640   0.000000
     4  H    3.463754   2.140826   1.084709   0.000000
     5  H    2.821434   2.165017   1.086348   1.764073   0.000000
     6  H    2.796009   2.155476   1.083283   1.759401   1.762117
     7  N    2.416281   1.472052   2.499767   2.728141   2.794561
     8  H    2.077631   1.088156   2.144700   2.477083   3.055119
     9  H    2.848504   2.050803   2.573659   2.789592   2.473003
    10  H    3.262945   2.041214   2.841694   2.682380   3.302123
    11  O    1.308897   2.367266   2.806573   3.831020   3.073001
    12  H    1.874041   3.210466   3.738277   4.778771   3.883019
    13  O    1.213761   2.401329   3.601916   4.454358   3.723591
    14  H    5.386202   6.441778   7.682128   8.450393   7.592717
    15  C    4.801199   5.793669   6.941990   7.702166   6.752595
    16  O    3.875571   3.987592   4.916276   5.346584   4.651637
    17  H    5.133141   5.404232   6.802100   7.180983   6.962219
    18  H    3.879276   5.015380   6.113474   6.950843   5.936767
    19  H    5.492261   6.490458   7.498919   8.276892   7.165696
    20  C    4.616289   5.006823   5.992380   6.505654   5.689066
    21  H    4.366927   5.038855   6.484921   7.063351   6.674065
    22  N    4.332042   4.805946   6.192728   6.695965   6.298176
    23  C    4.853879   5.479349   6.692924   7.276122   6.560568
    24  H    5.739365   5.998571   6.614621   7.063795   6.037019
    25  O    5.634929   6.045637   6.850432   7.361772   6.378057
    26  H    5.927062   6.487895   7.702107   8.229465   7.557693
    27  Cu   2.900888   2.921864   4.291626   4.699556   4.500018
    28  Cl   3.982789   3.699352   5.132426   5.297647   5.752169
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429444   0.000000
     8  H    2.467015   2.071521   0.000000
     9  H    3.608580   1.012318   2.898882   0.000000
    10  H    3.771184   1.009963   2.248040   1.618779   0.000000
    11  O    2.555397   3.591669   2.729421   3.940762   4.360548
    12  H    3.478475   4.283484   3.550399   4.606197   5.117542
    13  O    3.986958   2.678097   2.912966   3.065787   3.592376
    14  H    8.149447   6.064666   6.834769   6.242985   6.824771
    15  C    7.478195   5.342472   6.323864   5.391112   6.149972
    16  O    5.808307   2.906139   4.719979   2.594817   3.549979
    17  H    7.530814   4.471839   5.566704   4.841194   4.790849
    18  H    6.561060   4.791580   5.569522   4.874252   5.679714
    19  H    8.047982   6.016776   7.131175   5.904612   6.855206
    20  C    6.814160   4.042712   5.701572   3.792494   4.705734
    21  H    7.029909   4.516529   5.174028   4.985226   5.055253
    22  N    6.868636   4.027014   5.067948   4.369215   4.538161
    23  C    7.397782   4.679501   5.974770   4.725409   5.328401
    24  H    7.487364   5.017760   6.870346   4.407298   5.643709
    25  O    7.680956   5.093262   6.835971   4.652468   5.751373
    26  H    8.442572   5.584416   6.950606   5.601390   6.140463
    27  Cu   5.051720   2.017561   3.240633   2.520097   2.552680
    28  Cl   5.697721   3.177785   3.279754   4.072676   3.089559
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962907   0.000000
    13  O    2.218162   2.307045   0.000000
    14  H    6.100373   5.659123   4.180089   0.000000
    15  C    5.589213   5.236308   3.610682   1.084782   0.000000
    16  O    5.064891   5.299269   3.174067   4.259430   3.333114
    17  H    6.312280   6.369274   4.160918   3.419174   3.281019
    18  H    4.560836   4.167405   2.720491   1.766730   1.085734
    19  H    6.205048   5.816178   4.362784   1.758260   1.083608
    20  C    5.722961   5.768631   3.684233   3.420443   2.483367
    21  H    5.360164   5.230603   3.274758   2.408876   2.489931
    22  N    5.464980   5.458044   3.273368   2.750302   2.478385
    23  C    5.906964   5.791420   3.720253   2.144435   1.527443
    24  H    6.726559   6.810536   5.013873   4.837427   3.834228
    25  O    6.643332   6.637026   4.747957   3.955553   3.006147
    26  H    6.989685   6.860005   4.797067   2.460254   2.147829
    27  Cu   4.190189   4.512040   2.267743   4.327267   3.752476
    28  Cl   5.061555   5.446826   3.686476   5.587691   5.389755
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.136842   0.000000
    18  H    3.262716   3.678131   0.000000
    19  H    3.720172   4.131726   1.767051   0.000000
    20  C    1.221090   2.905514   2.756620   2.713724   0.000000
    21  H    3.499691   1.611123   2.626308   3.543691   3.225003
    22  N    2.639739   1.010820   2.714405   3.413117   2.396565
    23  C    2.393881   2.058177   2.166968   2.157470   1.507226
    24  H    2.316115   4.665289   4.089139   3.541590   1.876359
    25  O    2.216282   3.983330   3.434315   2.738558   1.299955
    26  H    3.141042   2.244746   3.054725   2.483305   2.112944
    27  Cu   2.077344   2.511426   3.444600   4.587987   2.797687
    28  Cl   4.276894   3.158080   5.132350   6.387267   4.883675
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010190   0.000000
    23  C    2.057684   1.471904   0.000000
    24  H    5.089661   4.265070   3.212815   0.000000
    25  O    4.346524   3.572705   2.365210   0.963710   0.000000
    26  H    2.648897   2.117441   1.085265   3.463748   2.545359
    27  Cu   2.560324   2.026112   2.923341   4.366318   4.070909
    28  Cl   3.245131   3.185120   4.581347   6.533787   6.169026
                   26         27         28
    26  H    0.000000
    27  Cu   3.792714   0.000000
    28  Cl   5.225068   2.280005   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.33D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.914839   -1.002124    0.887539
      2          6           0        2.582754   -0.427585   -0.342720
      3          6           0        3.572315   -1.377181   -1.001830
      4          1           0        4.023716   -0.887176   -1.857824
      5          1           0        3.078990   -2.284062   -1.339988
      6          1           0        4.358247   -1.649254   -0.307721
      7          7           0        1.528943    0.039777   -1.258140
      8          1           0        3.110729    0.454718    0.013463
      9          1           0        1.239331   -0.716966   -1.864978
     10          1           0        1.905417    0.758414   -1.859683
     11          8           0        2.721274   -1.691561    1.654059
     12          1           0        2.257075   -1.988902    2.443552
     13          8           0        0.748356   -0.806314    1.159920
     14          1           0       -3.181066   -0.425530    2.533887
     15          6           0       -2.821938   -0.976141    1.670982
     16          8           0       -1.286693   -0.679690   -1.272619
     17          1           0       -2.259431    1.907559    0.210521
     18          1           0       -1.820645   -1.341751    1.877283
     19          1           0       -3.480678   -1.820686    1.506632
     20          6           0       -2.390008   -0.824453   -0.769825
     21          1           0       -1.747009    1.268619    1.597927
     22          7           0       -1.884142    1.062334    0.618578
     23          6           0       -2.826002   -0.056368    0.451521
     24          1           0       -2.923350   -2.160717   -1.974261
     25          8           0       -3.268363   -1.670688   -1.219559
     26          1           0       -3.833298    0.308414    0.278057
     27         29           0       -0.105260    0.716454   -0.287553
     28         17           0        0.782504    2.756148    0.212394
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6661927      0.3766513      0.3164096
 Leave Link  202 at Thu Jul  1 11:57:04 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.5938621916 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2144
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.34D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    290.122 Ang**2
 GePol: Cavity volume                                =    303.784 Ang**3
 Leave Link  301 at Thu Jul  1 11:57:04 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:57:06 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:57:06 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000084    0.000277    0.000019 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05960804523    
 Leave Link  401 at Thu Jul  1 11:57:10 2021, MaxMem=  4294967296 cpu:        51.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13790208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2120.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.32D-15 for   1891   1189.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2120.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.08D-11 for   1806   1765.
 E= -2747.60081793436    
 DIIS: error= 4.27D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60081793436     IErMin= 1 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 2.82D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=1.46D-02              OVMax= 1.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.72D-04    CP:  1.00D+00
 E= -2747.60086507736     Delta-E=       -0.000047143001 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086507736     IErMin= 2 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 2.82D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-01 0.105D+01
 Coeff:     -0.495D-01 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.18D-05 MaxDP=6.81D-03 DE=-4.71D-05 OVMax= 3.51D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  1.00D+00  1.11D+00
 E= -2747.60086659976     Delta-E=       -0.000001522403 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086659976     IErMin= 3 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 3.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-01 0.208D+00 0.809D+00
 Coeff:     -0.170D-01 0.208D+00 0.809D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.41D-03 DE=-1.52D-06 OVMax= 1.35D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.99D-01  1.11D+00  9.90D-01
 E= -2747.60086666946     Delta-E=       -0.000000069695 Rises=F Damp=F
 DIIS: error= 9.93D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086666946     IErMin= 4 ErrMin= 9.93D-06
 ErrMax= 9.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 5.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-03-0.869D-01 0.488D+00 0.599D+00
 Coeff:     -0.317D-03-0.869D-01 0.488D+00 0.599D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=4.94D-04 DE=-6.97D-08 OVMax= 6.88D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  9.99D-01  1.11D+00  1.08D+00  7.94D-01
 E= -2747.60086675996     Delta-E=       -0.000000090507 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086675996     IErMin= 5 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 4.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-03-0.367D-01 0.125D+00 0.188D+00 0.723D+00
 Coeff:      0.533D-03-0.367D-01 0.125D+00 0.188D+00 0.723D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.05D-04 DE=-9.05D-08 OVMax= 4.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.57D-07    CP:  9.99D-01  1.11D+00  1.09D+00  8.12D-01  8.38D-01
 E= -2747.60086676732     Delta-E=       -0.000000007352 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086676732     IErMin= 6 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03 0.527D-03-0.311D-01-0.261D-01 0.233D+00 0.823D+00
 Coeff:      0.225D-03 0.527D-03-0.311D-01-0.261D-01 0.233D+00 0.823D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.52D-04 DE=-7.35D-09 OVMax= 5.26D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  9.99D-01  1.11D+00  1.09D+00  7.51D-01  1.08D+00
                    CP:  1.19D+00
 E= -2747.60086677384     Delta-E=       -0.000000006523 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086677384     IErMin= 7 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 5.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-03 0.291D-01-0.112D+00-0.160D+00-0.476D+00 0.438D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.309D-03 0.291D-01-0.112D+00-0.160D+00-0.476D+00 0.438D+00
 Coeff:      0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.60D-04 DE=-6.52D-09 OVMax= 1.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.07D-07    CP:  9.99D-01  1.11D+00  1.08D+00  8.02D-01  1.25D+00
                    CP:  2.01D+00  1.19D+00
 E= -2747.60086678460     Delta-E=       -0.000000010760 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086678460     IErMin= 8 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 3.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-03 0.151D-01-0.324D-01-0.621D-01-0.434D+00-0.538D+00
 Coeff-Com:  0.636D+00 0.142D+01
 Coeff:     -0.355D-03 0.151D-01-0.324D-01-0.621D-01-0.434D+00-0.538D+00
 Coeff:      0.636D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.62D-04 DE=-1.08D-08 OVMax= 1.50D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.75D-07    CP:  9.99D-01  1.11D+00  1.07D+00  7.62D-01  1.55D+00
                    CP:  2.77D+00  2.40D+00  1.98D+00
 E= -2747.60086679438     Delta-E=       -0.000000009783 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086679438     IErMin= 9 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 2.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-04-0.137D-01 0.658D-01 0.849D-01 0.126D+00-0.592D+00
 Coeff-Com: -0.654D+00 0.752D+00 0.123D+01
 Coeff:      0.408D-04-0.137D-01 0.658D-01 0.849D-01 0.126D+00-0.592D+00
 Coeff:     -0.654D+00 0.752D+00 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.64D-04 DE=-9.78D-09 OVMax= 1.40D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  9.99D-01  1.11D+00  1.06D+00  7.48D-01  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2747.60086679815     Delta-E=       -0.000000003765 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086679815     IErMin=10 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 8.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-04-0.691D-02 0.269D-01 0.375D-01 0.102D+00-0.104D+00
 Coeff-Com: -0.355D+00 0.901D-01 0.407D+00 0.803D+00
 Coeff:      0.652D-04-0.691D-02 0.269D-01 0.375D-01 0.102D+00-0.104D+00
 Coeff:     -0.355D+00 0.901D-01 0.407D+00 0.803D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=4.25D-05 DE=-3.77D-09 OVMax= 2.38D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  9.99D-01  1.11D+00  1.06D+00  7.55D-01  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.30D+00
 E= -2747.60086679828     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086679828     IErMin=11 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 8.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04 0.256D-03-0.343D-02-0.345D-02 0.914D-02 0.858D-01
 Coeff-Com: -0.141D-01-0.970D-01-0.985D-01 0.271D+00 0.851D+00
 Coeff:      0.141D-04 0.256D-03-0.343D-02-0.345D-02 0.914D-02 0.858D-01
 Coeff:     -0.141D-01-0.970D-01-0.985D-01 0.271D+00 0.851D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.27D-05 DE=-1.37D-10 OVMax= 5.87D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.38D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.61D-01  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  1.36D+00
                    CP:  1.36D+00
 E= -2747.60086679831     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60086679831     IErMin=12 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-05 0.109D-02-0.514D-02-0.669D-02-0.111D-01 0.512D-01
 Coeff-Com:  0.430D-01-0.497D-01-0.101D+00-0.844D-02 0.336D+00 0.751D+00
 Coeff:     -0.362D-05 0.109D-02-0.514D-02-0.669D-02-0.111D-01 0.512D-01
 Coeff:      0.430D-01-0.497D-01-0.101D+00-0.844D-02 0.336D+00 0.751D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.28D-08 MaxDP=5.21D-06 DE=-2.82D-11 OVMax= 1.59D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.62D-01  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.37D+00
                    CP:  1.46D+00  1.30D+00
 E= -2747.60086679831     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 5.16D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.60086679831     IErMin=13 ErrMin= 5.16D-08
 ErrMax= 5.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-05 0.311D-03-0.912D-03-0.144D-02-0.652D-02-0.305D-02
 Coeff-Com:  0.154D-01 0.110D-01-0.112D-01-0.702D-01-0.966D-01 0.285D+00
 Coeff-Com:  0.878D+00
 Coeff:     -0.479D-05 0.311D-03-0.912D-03-0.144D-02-0.652D-02-0.305D-02
 Coeff:      0.154D-01 0.110D-01-0.112D-01-0.702D-01-0.966D-01 0.285D+00
 Coeff:      0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.70D-08 MaxDP=5.81D-06 DE= 9.09D-13 OVMax= 1.09D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.63D-01  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.38D+00
                    CP:  1.53D+00  1.46D+00  1.69D+00
 E= -2747.60086679828     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 4.40D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.60086679831     IErMin=14 ErrMin= 4.40D-08
 ErrMax= 4.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-05-0.751D-03 0.348D-02 0.457D-02 0.740D-02-0.309D-01
 Coeff-Com: -0.332D-01 0.352D-01 0.641D-01 0.116D-01-0.211D+00-0.501D+00
 Coeff-Com: -0.911D-01 0.174D+01
 Coeff:      0.293D-05-0.751D-03 0.348D-02 0.457D-02 0.740D-02-0.309D-01
 Coeff:     -0.332D-01 0.352D-01 0.641D-01 0.116D-01-0.211D+00-0.501D+00
 Coeff:     -0.911D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.39D-05 DE= 3.09D-11 OVMax= 1.88D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.66D-01  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.39D+00
                    CP:  1.65D+00  1.58D+00  2.93D+00  3.00D+00
 E= -2747.60086679828     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 3.36D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.60086679831     IErMin=15 ErrMin= 3.36D-08
 ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-05-0.336D-03 0.117D-02 0.164D-02 0.624D-02-0.409D-02
 Coeff-Com: -0.129D-01-0.533D-02 0.184D-01 0.503D-01 0.445D-01-0.270D+00
 Coeff-Com: -0.641D+00 0.207D+00 0.160D+01
 Coeff:      0.399D-05-0.336D-03 0.117D-02 0.164D-02 0.624D-02-0.409D-02
 Coeff:     -0.129D-01-0.533D-02 0.184D-01 0.503D-01 0.445D-01-0.270D+00
 Coeff:     -0.641D+00 0.207D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.65D-05 DE= 2.73D-12 OVMax= 2.11D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.84D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.69D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.39D+00
                    CP:  1.71D+00  1.41D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60086679838     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.98D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60086679838     IErMin=16 ErrMin= 1.98D-08
 ErrMax= 1.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 7.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-06 0.425D-03-0.213D-02-0.281D-02-0.256D-02 0.198D-01
 Coeff-Com:  0.234D-01-0.324D-01-0.394D-01 0.137D-01 0.185D+00 0.250D+00
 Coeff-Com: -0.214D+00-0.121D+01 0.699D+00 0.131D+01
 Coeff:     -0.484D-06 0.425D-03-0.213D-02-0.281D-02-0.256D-02 0.198D-01
 Coeff:      0.234D-01-0.324D-01-0.394D-01 0.137D-01 0.185D+00 0.250D+00
 Coeff:     -0.214D+00-0.121D+01 0.699D+00 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.87D-05 DE=-1.04D-10 OVMax= 1.92D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.47D-08    CP:  9.99D-01  1.11D+00  1.06D+00  7.70D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.86D+00  1.39D+00
                    CP:  1.72D+00  1.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00
 E= -2747.60086679825     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 6.40D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.60086679838     IErMin=17 ErrMin= 6.40D-09
 ErrMax= 6.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05 0.213D-03-0.911D-03-0.125D-02-0.241D-02 0.595D-02
 Coeff-Com:  0.111D-01-0.810D-02-0.155D-01-0.104D-01 0.386D-01 0.132D+00
 Coeff-Com:  0.121D+00-0.372D+00-0.256D+00 0.335D+00 0.102D+01
 Coeff:     -0.130D-05 0.213D-03-0.911D-03-0.125D-02-0.241D-02 0.595D-02
 Coeff:      0.111D-01-0.810D-02-0.155D-01-0.104D-01 0.386D-01 0.132D+00
 Coeff:      0.121D+00-0.372D+00-0.256D+00 0.335D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.65D-08 MaxDP=8.04D-06 DE= 1.35D-10 OVMax= 6.29D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.97D-09    CP:  9.99D-01  1.11D+00  1.06D+00  7.71D-01  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.38D+00
                    CP:  1.72D+00  9.25D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.46D+00
 E= -2747.60086679834     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 1.92D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.60086679838     IErMin=18 ErrMin= 1.92D-09
 ErrMax= 1.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-15 BMatP= 5.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-07-0.561D-04 0.297D-03 0.371D-03 0.239D-03-0.332D-02
 Coeff-Com: -0.244D-02 0.452D-02 0.579D-02-0.349D-02-0.284D-01-0.366D-01
 Coeff-Com:  0.507D-01 0.188D+00-0.150D+00-0.218D+00 0.106D+00 0.109D+01
 Coeff:     -0.428D-07-0.561D-04 0.297D-03 0.371D-03 0.239D-03-0.332D-02
 Coeff:     -0.244D-02 0.452D-02 0.579D-02-0.349D-02-0.284D-01-0.366D-01
 Coeff:      0.507D-01 0.188D+00-0.150D+00-0.218D+00 0.106D+00 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.00D-06 DE=-8.91D-11 OVMax= 1.66D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  9.99D-01  1.11D+00  1.06D+00  7.71D-01  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.38D+00
                    CP:  1.71D+00  8.75D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  1.60D+00  1.67D+00
 E= -2747.60086679836     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.21D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.60086679838     IErMin=19 ErrMin= 1.21D-09
 ErrMax= 1.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-15 BMatP= 9.47D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.62D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.62D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.99D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.710D-05-0.213D-03-0.854D-04 0.239D-03 0.509D-03 0.518D-04
 Coeff-Com: -0.263D-02-0.819D-02-0.330D-02 0.388D-01 0.802D-02-0.577D-01
 Coeff-Com: -0.969D-01 0.189D+00 0.932D+00
 Coeff:     -0.710D-05-0.213D-03-0.854D-04 0.239D-03 0.509D-03 0.518D-04
 Coeff:     -0.263D-02-0.819D-02-0.330D-02 0.388D-01 0.802D-02-0.577D-01
 Coeff:     -0.969D-01 0.189D+00 0.932D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.79D-09 MaxDP=3.93D-07 DE=-1.91D-11 OVMax= 2.80D-08

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -2747.60086680     A.U. after   19 cycles
            NFock= 19  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739213168020D+03 PE=-9.670355586735D+03 EE= 2.601947689726D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:00:02 2021, MaxMem=  4294967296 cpu:      2717.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15965446D+03


 **** Warning!!: The largest beta MO coefficient is  0.15753072D+03

 Leave Link  801 at Thu Jul  1 12:00:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:00:04 2021, MaxMem=  4294967296 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:00:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:04:34 2021, MaxMem=  4294967296 cpu:      4267.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-03 5.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.35D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-11 3.29D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-15 3.31D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-15 4.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:22:44 2021, MaxMem=  4294967296 cpu:     17344.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul  1 12:22:59 2021, MaxMem=  4294967296 cpu:       213.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:22:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:26:35 2021, MaxMem=  4294967296 cpu:      3454.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.67049671D+00-3.09166231D+00-8.44200954D-01
 Polarizability= 1.70434363D+02 4.35799425D+00 1.53171079D+02
                -5.80033890D+00 2.66979722D+00 1.42897518D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005778    0.000000056    0.000002049
      2        6          -0.000001189    0.000003012    0.000001934
      3        6          -0.000000742    0.000004430    0.000005006
      4        1           0.000000957    0.000005183    0.000005181
      5        1          -0.000005671    0.000007802    0.000006060
      6        1          -0.000000366    0.000005473    0.000004837
      7        7           0.000002164    0.000000564    0.000004381
      8        1           0.000000708    0.000005419    0.000001401
      9        1           0.000005231   -0.000002833   -0.000002722
     10        1           0.000001912    0.000000175    0.000004432
     11        8          -0.000001093    0.000002054    0.000004060
     12        1          -0.000002445    0.000005203    0.000002536
     13        8          -0.000002445    0.000003258    0.000000727
     14        1          -0.000000947   -0.000002561   -0.000003889
     15        6          -0.000003096   -0.000001902   -0.000004976
     16        8          -0.000005967   -0.000000396   -0.000003592
     17        1           0.000002975   -0.000004237    0.000000790
     18        1           0.000000018   -0.000001963   -0.000003120
     19        1          -0.000001791   -0.000002705   -0.000004104
     20        6           0.000001150   -0.000000243   -0.000007100
     21        1           0.000002801   -0.000000868   -0.000000572
     22        7          -0.000001154   -0.000000015    0.000001533
     23        6           0.000001751   -0.000004498   -0.000001057
     24        1          -0.000002562   -0.000003653   -0.000004451
     25        8          -0.000003672   -0.000003769   -0.000004037
     26        1          -0.000002821   -0.000005063   -0.000008846
     27       29           0.000005326   -0.000003823   -0.000004252
     28       17           0.000005190   -0.000004099    0.000007791
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008846 RMS     0.000003721
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:26:36 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010095 RMS     0.000003324
 Search for a local minimum.
 Step number   5 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33245D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.98D-07 DEPred=-5.44D-07 R= 5.48D-01
 Trust test= 5.48D-01 RLast= 3.08D-02 DXMaxT set to 5.05D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00094   0.00212   0.00277   0.00284   0.00387
     Eigenvalues ---    0.00559   0.01046   0.01861   0.01948   0.02015
     Eigenvalues ---    0.02757   0.03168   0.03825   0.03893   0.04079
     Eigenvalues ---    0.04256   0.04469   0.04567   0.04795   0.04832
     Eigenvalues ---    0.04878   0.04945   0.05259   0.05603   0.05795
     Eigenvalues ---    0.05986   0.06044   0.06518   0.08023   0.08412
     Eigenvalues ---    0.08956   0.09741   0.10771   0.11098   0.12523
     Eigenvalues ---    0.13106   0.13322   0.13430   0.14109   0.14726
     Eigenvalues ---    0.15797   0.15808   0.15988   0.16146   0.17897
     Eigenvalues ---    0.19181   0.20108   0.20567   0.24946   0.25485
     Eigenvalues ---    0.26036   0.26176   0.30293   0.30838   0.34027
     Eigenvalues ---    0.34827   0.36010   0.36060   0.36170   0.36484
     Eigenvalues ---    0.36529   0.36653   0.36891   0.37125   0.37358
     Eigenvalues ---    0.41804   0.47032   0.47514   0.47734   0.47813
     Eigenvalues ---    0.49723   0.52558   0.55171   0.55513   0.70002
     Eigenvalues ---    0.85878   0.88977   1.20946
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-5.74957042D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.39D-05 SmlDif=  1.00D-05
 RMS Error=  0.2316116084D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06871   -0.03146   -0.03257   -0.00468
 Iteration  1 RMS(Cart)=  0.00138770 RMS(Int)=  0.00000049
 Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 7.60D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85952   0.00000   0.00001   0.00001   0.00002   2.85953
    R2        2.47346   0.00000  -0.00001  -0.00001  -0.00002   2.47344
    R3        2.29368   0.00000   0.00000   0.00000   0.00001   2.29368
    R4        2.87548   0.00000  -0.00001  -0.00004  -0.00005   2.87543
    R5        2.78178   0.00000   0.00001   0.00000   0.00001   2.78179
    R6        2.05632   0.00000   0.00001   0.00002   0.00003   2.05634
    R7        2.04980   0.00000   0.00000   0.00000   0.00000   2.04981
    R8        2.05290   0.00000   0.00000  -0.00001  -0.00002   2.05288
    R9        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
   R10        1.91300   0.00000   0.00000   0.00001   0.00001   1.91302
   R11        1.90855   0.00000   0.00000   0.00000   0.00001   1.90856
   R12        3.81264   0.00000  -0.00002  -0.00003  -0.00005   3.81259
   R13        1.81963   0.00000   0.00000   0.00000   0.00000   1.81964
   R14        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R15        2.05174   0.00000   0.00000  -0.00001  -0.00001   2.05173
   R16        2.04772   0.00000   0.00000   0.00000   0.00000   2.04773
   R17        2.88645   0.00000   0.00000   0.00001   0.00000   2.88645
   R18        2.30753   0.00000   0.00000   0.00000   0.00000   2.30752
   R19        1.91017   0.00000  -0.00001   0.00002   0.00001   1.91019
   R20        2.84824   0.00000   0.00001  -0.00001   0.00000   2.84825
   R21        2.45656   0.00000   0.00001   0.00000   0.00001   2.45657
   R22        1.90898   0.00000   0.00000   0.00000   0.00000   1.90899
   R23        2.78150   0.00000   0.00000   0.00001   0.00000   2.78150
   R24        3.82880   0.00000  -0.00005  -0.00002  -0.00007   3.82872
   R25        2.05085   0.00000   0.00001  -0.00002  -0.00001   2.05084
   R26        1.82115   0.00000   0.00000   0.00000   0.00000   1.82115
   R27        4.30859   0.00000   0.00006  -0.00006   0.00000   4.30858
    A1        1.98686   0.00000   0.00003   0.00007   0.00010   1.98696
    A2        2.14766   0.00000  -0.00003  -0.00008  -0.00011   2.14755
    A3        2.14799   0.00000   0.00000   0.00001   0.00001   2.14800
    A4        1.98479   0.00000   0.00006   0.00018   0.00025   1.98504
    A5        1.88615   0.00000  -0.00002  -0.00011  -0.00012   1.88603
    A6        1.82957   0.00000  -0.00004  -0.00008  -0.00011   1.82946
    A7        1.97613   0.00000   0.00001   0.00004   0.00005   1.97617
    A8        1.90948  -0.00001  -0.00002  -0.00003  -0.00004   1.90944
    A9        1.86865   0.00000  -0.00001  -0.00003  -0.00004   1.86861
   A10        1.90768   0.00000  -0.00001  -0.00002  -0.00003   1.90764
   A11        1.93957   0.00000   0.00002   0.00002   0.00004   1.93961
   A12        1.92945   0.00000   0.00000   0.00000   0.00000   1.92945
   A13        1.89700   0.00000   0.00000   0.00000   0.00000   1.89700
   A14        1.89355   0.00000   0.00000  -0.00001  -0.00001   1.89354
   A15        1.89573   0.00000   0.00000   0.00000   0.00000   1.89574
   A16        1.91798   0.00000   0.00002  -0.00002   0.00001   1.91798
   A17        1.90651   0.00000  -0.00001   0.00003   0.00002   1.90653
   A18        1.96836   0.00000  -0.00003  -0.00010  -0.00013   1.96824
   A19        1.85616   0.00000   0.00002   0.00002   0.00004   1.85620
   A20        1.88322   0.00000   0.00012  -0.00006   0.00007   1.88329
   A21        1.92817  -0.00001  -0.00012   0.00013   0.00001   1.92817
   A22        1.92388   0.00000   0.00000   0.00001   0.00001   1.92388
   A23        1.90190   0.00000   0.00000   0.00000   0.00001   1.90191
   A24        1.89124   0.00000   0.00000  -0.00001  -0.00001   1.89123
   A25        1.90556   0.00000   0.00000   0.00000   0.00000   1.90556
   A26        1.90393   0.00000   0.00001   0.00000   0.00001   1.90393
   A27        1.93577   0.00000   0.00000   0.00003   0.00003   1.93580
   A28        1.92475   0.00000  -0.00002  -0.00002  -0.00003   1.92472
   A29        2.13485   0.00000   0.00001  -0.00001   0.00000   2.13485
   A30        2.14746   0.00000   0.00000   0.00000   0.00000   2.14747
   A31        2.00053   0.00000  -0.00001   0.00000   0.00000   2.00052
   A32        1.84524   0.00000  -0.00001   0.00001   0.00000   1.84524
   A33        1.93065   0.00000  -0.00001   0.00000  -0.00002   1.93063
   A34        1.86311   0.00000  -0.00001  -0.00009  -0.00010   1.86301
   A35        1.93061   0.00000   0.00003  -0.00001   0.00001   1.93062
   A36        1.92756   0.00001  -0.00002   0.00013   0.00011   1.92768
   A37        1.96200  -0.00001   0.00001  -0.00003  -0.00001   1.96199
   A38        1.91697   0.00000   0.00003  -0.00003   0.00001   1.91698
   A39        1.94481   0.00001   0.00004  -0.00001   0.00003   1.94484
   A40        1.90973   0.00000   0.00000  -0.00005  -0.00005   1.90968
   A41        1.86940  -0.00001  -0.00002   0.00000  -0.00002   1.86938
   A42        1.88626   0.00000  -0.00003   0.00005   0.00002   1.88628
   A43        1.93542   0.00000  -0.00003   0.00004   0.00001   1.93543
   A44        1.93911   0.00000   0.00000   0.00000   0.00000   1.93911
   A45        1.66106  -0.00001  -0.00009  -0.00002  -0.00011   1.66095
   A46        1.66200   0.00000  -0.00004  -0.00001  -0.00005   1.66194
   A47        3.32306  -0.00001  -0.00013  -0.00003  -0.00016   3.32290
   A48        3.14854  -0.00001  -0.00013  -0.00013  -0.00026   3.14828
    D1        0.70404   0.00000  -0.00047  -0.00116  -0.00163   0.70241
    D2        2.91384   0.00000  -0.00042  -0.00107  -0.00149   2.91235
    D3       -1.38082   0.00000  -0.00046  -0.00118  -0.00164  -1.38246
    D4       -2.47580   0.00000  -0.00050  -0.00125  -0.00175  -2.47755
    D5       -0.26600   0.00000  -0.00045  -0.00116  -0.00161  -0.26761
    D6        1.72253   0.00000  -0.00049  -0.00127  -0.00176   1.72077
    D7        3.08486   0.00000  -0.00006  -0.00011  -0.00017   3.08469
    D8       -0.01849   0.00000  -0.00003  -0.00001  -0.00004  -0.01853
    D9       -3.11864   0.00000   0.00001   0.00033   0.00034  -3.11830
   D10        1.07090   0.00000   0.00001   0.00032   0.00034   1.07124
   D11       -1.03553   0.00000   0.00000   0.00031   0.00031  -1.03522
   D12        1.00277   0.00000  -0.00003   0.00030   0.00027   1.00304
   D13       -1.09088   0.00000  -0.00002   0.00029   0.00027  -1.09061
   D14        3.08587   0.00000  -0.00004   0.00027   0.00024   3.08611
   D15       -1.07981   0.00000  -0.00001   0.00033   0.00032  -1.07949
   D16        3.10973   0.00000   0.00000   0.00032   0.00032   3.11004
   D17        1.00329   0.00000  -0.00002   0.00030   0.00029   1.00358
   D18       -1.53917   0.00000   0.00000   0.00099   0.00099  -1.53819
   D19        2.71391   0.00000  -0.00003   0.00096   0.00093   2.71484
   D20        0.56271   0.00001   0.00015   0.00084   0.00099   0.56370
   D21        0.67567   0.00001   0.00008   0.00117   0.00124   0.67691
   D22       -1.35444   0.00001   0.00005   0.00114   0.00118  -1.35325
   D23        2.77755   0.00001   0.00023   0.00102   0.00125   2.77880
   D24        2.78156   0.00000   0.00005   0.00114   0.00119   2.78275
   D25        0.75145   0.00000   0.00003   0.00111   0.00113   0.75259
   D26       -1.39975   0.00000   0.00021   0.00099   0.00120  -1.39855
   D27        1.38905   0.00001   0.00030   0.00035   0.00065   1.38969
   D28       -2.77245   0.00001   0.00039   0.00022   0.00062  -2.77183
   D29       -0.75007   0.00001   0.00042   0.00028   0.00071  -0.74937
   D30       -3.09607   0.00000  -0.00009  -0.00006  -0.00015  -3.09621
   D31        1.11848   0.00000  -0.00011  -0.00004  -0.00015   1.11833
   D32       -1.02817   0.00000  -0.00010  -0.00005  -0.00015  -1.02832
   D33        1.09113   0.00000  -0.00009  -0.00008  -0.00018   1.09096
   D34       -0.97751   0.00000  -0.00011  -0.00006  -0.00018  -0.97769
   D35       -3.12416   0.00000  -0.00011  -0.00007  -0.00018  -3.12434
   D36       -1.01996   0.00000  -0.00009  -0.00009  -0.00018  -1.02014
   D37       -3.08860   0.00000  -0.00011  -0.00007  -0.00018  -3.08878
   D38        1.04794   0.00000  -0.00011  -0.00008  -0.00019   1.04775
   D39       -1.84639   0.00000  -0.00016   0.00025   0.00009  -1.84629
   D40        0.26822   0.00001  -0.00011   0.00023   0.00012   0.26834
   D41        2.35447   0.00000  -0.00016   0.00030   0.00014   2.35461
   D42        1.26756   0.00000  -0.00012   0.00024   0.00011   1.26768
   D43       -2.90101   0.00001  -0.00007   0.00021   0.00014  -2.90087
   D44       -0.81476   0.00000  -0.00013   0.00029   0.00016  -0.81461
   D45        0.01684   0.00000  -0.00001  -0.00001  -0.00002   0.01682
   D46       -3.09688   0.00000  -0.00004   0.00000  -0.00004  -3.09692
   D47       -2.50029   0.00000  -0.00004  -0.00031  -0.00035  -2.50064
   D48        1.68597   0.00000  -0.00009  -0.00028  -0.00036   1.68561
   D49       -0.36840   0.00000  -0.00003  -0.00036  -0.00038  -0.36878
   D50       -0.46171   0.00000  -0.00004  -0.00032  -0.00035  -0.46206
   D51       -2.55863   0.00000  -0.00008  -0.00028  -0.00037  -2.55900
   D52        1.67018   0.00000  -0.00002  -0.00036  -0.00039   1.66979
   D53        1.70203   0.00000  -0.00003  -0.00018  -0.00021   1.70182
   D54       -0.39490   0.00000  -0.00008  -0.00014  -0.00022  -0.39511
   D55       -2.44927   0.00000  -0.00002  -0.00022  -0.00024  -2.44951
   D56        0.96728   0.00000   0.00023  -0.00013   0.00011   0.96739
   D57       -1.03059   0.00000   0.00026  -0.00015   0.00011  -1.03048
   D58        3.08717   0.00000   0.00022  -0.00021   0.00002   3.08718
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.007604     0.001800     NO 
 RMS     Displacement     0.001388     0.001200     NO 
 Predicted change in Energy=-3.455638D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:26:39 2021, MaxMem=  4294967296 cpu:        50.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.842020    0.414783   -1.436361
      2          6           0       -2.652049    0.230179   -0.171628
      3          6           0       -3.922610   -0.582909   -0.371310
      4          1           0       -4.456758   -0.650407    0.570351
      5          1           0       -3.694486   -1.587902   -0.714941
      6          1           0       -4.568307   -0.106753   -1.099220
      7          7           0       -1.763690   -0.325518    0.862285
      8          1           0       -2.913876    1.239062    0.140963
      9          1           0       -1.762233   -1.336392    0.808135
     10          1           0       -2.127059   -0.090161    1.774755
     11          8           0       -2.568091    0.643951   -2.501015
     12          1           0       -2.001058    0.803270   -3.262780
     13          8           0       -0.628562    0.394086   -1.454100
     14          1           0        3.509999    0.418177   -2.038386
     15          6           0        2.871258   -0.423537   -1.792865
     16          8           0        0.795050   -1.656486    0.504659
     17          1           0        2.534865    0.856399    1.209532
     18          1           0        1.892250   -0.264309   -2.234449
     19          1           0        3.309527   -1.319522   -2.216352
     20          6           0        1.937232   -1.754580    0.084118
     21          1           0        2.239324    1.437419   -0.263833
     22          7           0        2.112222    0.623784    0.321257
     23          6           0        2.770204   -0.550589   -0.274072
     24          1           0        1.931203   -3.630932    0.086156
     25          8           0        2.521077   -2.897695   -0.121566
     26          1           0        3.762196   -0.691277    0.142994
     27         29           0        0.142691    0.308313    0.676787
     28         17           0       -0.219240    2.336274    1.653926
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513200   0.000000
     3  C    2.541373   1.521614   0.000000
     4  H    3.463868   2.140780   1.084710   0.000000
     5  H    2.821847   2.165013   1.086339   1.764067   0.000000
     6  H    2.796123   2.155456   1.083283   1.759395   1.762111
     7  N    2.416186   1.472059   2.499788   2.728258   2.794500
     8  H    2.077562   1.088169   2.144655   2.476884   3.055102
     9  H    2.847936   2.050818   2.574113   2.790625   2.473181
    10  H    3.263048   2.041235   2.841197   2.681783   3.301309
    11  O    1.308887   2.367340   2.806341   3.830890   3.072457
    12  H    1.874039   3.210521   3.738242   4.778759   3.882896
    13  O    1.213764   2.401271   3.602459   4.454712   3.724853
    14  H    5.385773   6.441349   7.682772   8.450835   7.594766
    15  C    4.800507   5.793331   6.942828   7.702992   6.754751
    16  O    3.874513   3.987400   4.916930   5.347710   4.652748
    17  H    5.133507   5.404058   6.802180   7.180655   6.962975
    18  H    3.878516   5.015018   6.114360   6.951682   5.939060
    19  H    5.491324   6.490213   7.500039   8.278202   7.168157
    20  C    4.615272   5.006613   5.993160   6.506822   5.690565
    21  H    4.367834   5.038994   6.485577   7.063455   6.675790
    22  N    4.332312   4.805844   6.193137   6.696052   6.299454
    23  C    4.853397   5.479136   6.693598   7.276812   6.562210
    24  H    5.737863   5.998402   6.615651   7.065693   6.038552
    25  O    5.633632   6.045440   6.851402   7.363372   6.379725
    26  H    5.926632   6.487728   7.702759   8.230159   7.559240
    27  Cu   2.901001   2.921727   4.291789   4.699511   4.500719
    28  Cl   3.984396   3.699574   5.132071   5.296315   5.752219
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429465   0.000000
     8  H    2.467066   2.071508   0.000000
     9  H    3.608888   1.012325   2.899029   0.000000
    10  H    3.770902   1.009966   2.248376   1.618810   0.000000
    11  O    2.555279   3.591478   2.730159   3.939751   4.360692
    12  H    3.478491   4.283301   3.550862   4.605165   5.117700
    13  O    3.987276   2.678057   2.912194   3.065530   3.592422
    14  H    8.149639   6.064551   6.832978   6.243206   6.824579
    15  C    7.478544   5.342488   6.322319   5.391451   6.149978
    16  O    5.808588   2.906290   4.719387   2.595044   3.550386
    17  H    7.530807   4.471587   5.565704   4.840919   4.790511
    18  H    6.561430   4.791598   5.567905   4.874621   5.679692
    19  H    8.048544   6.016942   7.129800   5.905130   6.855417
    20  C    6.814518   4.042844   5.700735   3.792772   4.706060
    21  H    7.030375   4.516659   5.172879   4.985539   5.055160
    22  N    6.868835   4.026982   5.066827   4.369295   4.538048
    23  C    7.398081   4.679547   5.973598   4.725637   5.328497
    24  H    7.487896   5.018005   6.869836   4.407679   5.644282
    25  O    7.681441   5.093456   6.835233   4.652822   5.751822
    26  H    8.442869   5.584495   6.949544   5.601598   6.140628
    27  Cu   5.051731   2.017534   3.239754   2.520127   2.552662
    28  Cl   5.697593   3.177603   3.279328   4.072428   3.089006
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962910   0.000000
    13  O    2.218160   2.307054   0.000000
    14  H    6.099850   5.658550   4.179672   0.000000
    15  C    5.588159   5.234995   3.609988   1.084783   0.000000
    16  O    5.063279   5.297378   3.173051   4.259372   3.333080
    17  H    6.312959   6.370164   4.161243   3.419342   3.281126
    18  H    4.559675   4.165938   2.719728   1.766731   1.085729
    19  H    6.203439   5.814084   4.361884   1.758255   1.083610
    20  C    5.721345   5.766667   3.683229   3.420452   2.483374
    21  H    5.361512   5.232271   3.275675   2.408840   2.490068
    22  N    5.465432   5.458626   3.273614   2.750268   2.478413
    23  C    5.906233   5.790531   3.719743   2.144437   1.527445
    24  H    6.723966   6.807363   5.012540   4.837516   3.834294
    25  O    6.641134   6.634310   4.746757   3.955651   3.006215
    26  H    6.989002   6.859159   4.796611   2.460267   2.147791
    27  Cu   4.190396   4.512298   2.267790   4.327008   3.752315
    28  Cl   5.064048   5.449676   3.687745   5.587440   5.389630
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.136621   0.000000
    18  H    3.262624   3.678308   0.000000
    19  H    3.720221   4.131757   1.767053   0.000000
    20  C    1.221088   2.905328   2.756571   2.713786   0.000000
    21  H    3.499822   1.611129   2.626722   3.543782   3.225087
    22  N    2.639737   1.010826   2.714541   3.413128   2.396554
    23  C    2.393880   2.058174   2.166988   2.157448   1.507228
    24  H    2.316123   4.665031   4.089117   3.541742   1.876363
    25  O    2.216287   3.983118   3.434301   2.738688   1.299960
    26  H    3.141080   2.244804   3.054708   2.483167   2.112954
    27  Cu   2.077410   2.511317   3.444438   4.587914   2.797706
    28  Cl   4.276883   3.157944   5.132337   6.387182   4.883621
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010192   0.000000
    23  C    2.057697   1.471907   0.000000
    24  H    5.089756   4.265050   3.212818   0.000000
    25  O    4.346590   3.572684   2.365212   0.963710   0.000000
    26  H    2.648773   2.117446   1.085258   3.463718   2.545319
    27  Cu   2.560374   2.026074   2.923298   4.366379   4.070943
    28  Cl   3.245039   3.185018   4.581258   6.533747   6.168966
                   26         27         28
    26  H    0.000000
    27  Cu   3.792747   0.000000
    28  Cl   5.225018   2.280005   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.41D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.914158   -1.003794    0.886802
      2          6           0        2.582855   -0.426818   -0.341904
      3          6           0        3.573877   -1.374338   -1.001744
      4          1           0        4.025836   -0.882281   -1.856268
      5          1           0        3.081679   -2.280948   -1.342233
      6          1           0        4.359264   -1.647131   -0.307299
      7          7           0        1.529464    0.041264   -1.257450
      8          1           0        3.109737    0.455339    0.016294
      9          1           0        1.240247   -0.714959   -1.865135
     10          1           0        1.906140    0.760535   -1.858113
     11          8           0        2.719829   -1.695423    1.652132
     12          1           0        2.255139   -1.994145    2.440816
     13          8           0        0.747693   -0.807800    1.159141
     14          1           0       -3.181260   -0.426911    2.533152
     15          6           0       -2.821943   -0.977115    1.670064
     16          8           0       -1.286089   -0.679113   -1.273024
     17          1           0       -2.259735    1.907260    0.210581
     18          1           0       -1.820651   -1.342717    1.876356
     19          1           0       -3.480586   -1.821649    1.505255
     20          6           0       -2.389510   -0.824295   -0.770591
     21          1           0       -1.747806    1.268212    1.598126
     22          7           0       -1.884436    1.062051    0.618678
     23          6           0       -2.825968   -0.056834    0.450985
     24          1           0       -2.922327   -2.160077   -1.975801
     25          8           0       -3.267611   -1.670468   -1.220951
     26          1           0       -3.833327    0.307736    0.277489
     27         29           0       -0.105183    0.716822   -0.286888
     28         17           0        0.781845    2.756606    0.213993
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6660756      0.3767339      0.3163786
 Leave Link  202 at Thu Jul  1 12:26:39 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.5938291081 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2144
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.70D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    290.125 Ang**2
 GePol: Cavity volume                                =    303.791 Ang**3
 Leave Link  301 at Thu Jul  1 12:26:39 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.56D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:26:41 2021, MaxMem=  4294967296 cpu:        25.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:26:42 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-744.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000420    0.000110   -0.000049 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Thu Jul  1 12:26:44 2021, MaxMem=  4294967296 cpu:        22.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13790208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2142.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.73D-15 for   1784   1325.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2144.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.93D-12 for   1612   1573.
 E= -2747.60086303774    
 DIIS: error= 1.06D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60086303774     IErMin= 1 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.16D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=6.31D-05 MaxDP=4.16D-03              OVMax= 4.18D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.07D-05    CP:  1.00D+00
 E= -2747.60086674290     Delta-E=       -0.000003705158 Rises=F Damp=F
 DIIS: error= 6.84D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60086674290     IErMin= 2 ErrMin= 6.84D-06
 ErrMax= 6.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 2.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-01 0.104D+01
 Coeff:     -0.441D-01 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.70D-03 DE=-3.71D-06 OVMax= 1.50D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  1.00D+00  1.11D+00
 E= -2747.60086687760     Delta-E=       -0.000000134703 Rises=F Damp=F
 DIIS: error= 6.48D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60086687760     IErMin= 3 ErrMin= 6.48D-06
 ErrMax= 6.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 3.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-01 0.454D+00 0.575D+00
 Coeff:     -0.291D-01 0.454D+00 0.575D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=4.40D-04 DE=-1.35D-07 OVMax= 5.91D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.94D-06    CP:  1.00D+00  1.11D+00  7.71D-01
 E= -2747.60086691184     Delta-E=       -0.000000034240 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60086691184     IErMin= 4 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03-0.104D+00 0.252D+00 0.852D+00
 Coeff:     -0.101D-03-0.104D+00 0.252D+00 0.852D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=4.07D-04 DE=-3.42D-08 OVMax= 3.60D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.00D+00  1.12D+00  1.01D+00  8.04D-01
 E= -2747.60086692010     Delta-E=       -0.000000008262 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60086692010     IErMin= 5 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 3.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-03-0.602D-01 0.852D-01 0.358D+00 0.616D+00
 Coeff:      0.958D-03-0.602D-01 0.852D-01 0.358D+00 0.616D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.92D-07 MaxDP=9.74D-05 DE=-8.26D-09 OVMax= 1.43D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.95D-07    CP:  1.00D+00  1.12D+00  9.81D-01  9.69D-01  6.08D-01
 E= -2747.60086692099     Delta-E=       -0.000000000889 Rises=F Damp=F
 DIIS: error= 9.93D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60086692099     IErMin= 6 ErrMin= 9.93D-07
 ErrMax= 9.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 2.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-03-0.270D-02-0.196D-01-0.359D-01 0.249D+00 0.808D+00
 Coeff:      0.413D-03-0.270D-02-0.196D-01-0.359D-01 0.249D+00 0.808D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.01D-07 MaxDP=7.06D-05 DE=-8.89D-10 OVMax= 1.90D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  1.00D+00  1.12D+00  1.02D+00  8.96D-01  8.43D-01
                    CP:  1.05D+00
 E= -2747.60086692178     Delta-E=       -0.000000000790 Rises=F Damp=F
 DIIS: error= 8.62D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60086692178     IErMin= 7 ErrMin= 8.62D-07
 ErrMax= 8.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 7.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03 0.277D-01-0.517D-01-0.190D+00-0.167D+00 0.432D+00
 Coeff-Com:  0.949D+00
 Coeff:     -0.243D-03 0.277D-01-0.517D-01-0.190D+00-0.167D+00 0.432D+00
 Coeff:      0.949D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.69D-07 MaxDP=4.63D-05 DE=-7.90D-10 OVMax= 2.57D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.00D+00  1.12D+00  1.02D+00  9.25D-01  8.88D-01
                    CP:  1.63D+00  1.45D+00
 E= -2747.60086692257     Delta-E=       -0.000000000793 Rises=F Damp=F
 DIIS: error= 7.17D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60086692257     IErMin= 8 ErrMin= 7.17D-07
 ErrMax= 7.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 4.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03 0.593D-04 0.135D-01 0.339D-01-0.127D+00-0.462D+00
 Coeff-Com: -0.903D-01 0.163D+01
 Coeff:     -0.215D-03 0.593D-04 0.135D-01 0.339D-01-0.127D+00-0.462D+00
 Coeff:     -0.903D-01 0.163D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.71D-07 MaxDP=1.16D-04 DE=-7.93D-10 OVMax= 3.73D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00  1.13D+00  1.04D+00  8.85D-01  9.82D-01
                    CP:  2.11D+00  2.65D+00  2.62D+00
 E= -2747.60086692347     Delta-E=       -0.000000000899 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60086692347     IErMin= 9 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.277D-01 0.569D-01 0.205D+00 0.987D-01-0.655D+00
 Coeff-Com: -0.987D+00 0.811D+00 0.150D+01
 Coeff:      0.136D-03-0.277D-01 0.569D-01 0.205D+00 0.987D-01-0.655D+00
 Coeff:     -0.987D+00 0.811D+00 0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.59D-04 DE=-8.99D-10 OVMax= 5.22D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  1.00D+00  1.13D+00  1.06D+00  8.55D-01  1.05D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2747.60086692421     Delta-E=       -0.000000000734 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60086692421     IErMin=10 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.113D-01 0.159D-01 0.648D-01 0.100D+00-0.519D-01
 Coeff-Com: -0.352D+00-0.426D+00 0.604D+00 0.106D+01
 Coeff:      0.157D-03-0.113D-01 0.159D-01 0.648D-01 0.100D+00-0.519D-01
 Coeff:     -0.352D+00-0.426D+00 0.604D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.21D-07 MaxDP=9.17D-05 DE=-7.34D-10 OVMax= 2.80D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.18D-08    CP:  1.00D+00  1.13D+00  1.08D+00  8.31D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.72D+00
 E= -2747.60086692432     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 3.90D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60086692432     IErMin=11 ErrMin= 3.90D-08
 ErrMax= 3.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 3.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04 0.106D-02-0.412D-02-0.129D-01 0.132D-01 0.805D-01
 Coeff-Com:  0.552D-01-0.237D+00-0.613D-01 0.285D+00 0.880D+00
 Coeff:      0.227D-04 0.106D-02-0.412D-02-0.129D-01 0.132D-01 0.805D-01
 Coeff:      0.552D-01-0.237D+00-0.613D-01 0.285D+00 0.880D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.66D-05 DE=-1.10D-10 OVMax= 4.67D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00  1.13D+00  1.08D+00  8.27D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.25D+00
 E= -2747.60086692425     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 2.85D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.60086692432     IErMin=12 ErrMin= 2.85D-08
 ErrMax= 2.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 3.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.991D-05 0.212D-02-0.432D-02-0.157D-01-0.660D-02 0.487D-01
 Coeff-Com:  0.781D-01-0.667D-01-0.114D+00 0.475D-02 0.466D+00 0.608D+00
 Coeff:     -0.991D-05 0.212D-02-0.432D-02-0.157D-01-0.660D-02 0.487D-01
 Coeff:      0.781D-01-0.667D-01-0.114D+00 0.475D-02 0.466D+00 0.608D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=4.80D-06 DE= 7.09D-11 OVMax= 5.68D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.30D-09    CP:  1.00D+00  1.13D+00  1.08D+00  8.27D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.34D+00  1.35D+00
 E= -2747.60086692432     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.60086692432     IErMin=13 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-05-0.147D-03 0.715D-03 0.220D-02-0.265D-02-0.163D-01
 Coeff-Com: -0.981D-02 0.476D-01 0.118D-01-0.591D-01-0.175D+00 0.931D-02
 Coeff-Com:  0.119D+01
 Coeff:     -0.511D-05-0.147D-03 0.715D-03 0.220D-02-0.265D-02-0.163D-01
 Coeff:     -0.981D-02 0.476D-01 0.118D-01-0.591D-01-0.175D+00 0.931D-02
 Coeff:      0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=4.28D-06 DE=-7.09D-11 OVMax= 7.00D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.07D-09    CP:  1.00D+00  1.13D+00  1.08D+00  8.28D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.43D+00  1.79D+00  1.92D+00
 E= -2747.60086692439     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.29D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60086692439     IErMin=14 ErrMin= 2.29D-08
 ErrMax= 2.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 6.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.233D-02 0.472D-02 0.172D-01 0.760D-02-0.540D-01
 Coeff-Com: -0.853D-01 0.728D-01 0.127D+00-0.746D-02-0.520D+00-0.661D+00
 Coeff-Com:  0.666D-01 0.203D+01
 Coeff:      0.104D-04-0.233D-02 0.472D-02 0.172D-01 0.760D-02-0.540D-01
 Coeff:     -0.853D-01 0.728D-01 0.127D+00-0.746D-02-0.520D+00-0.661D+00
 Coeff:      0.666D-01 0.203D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.22D-08 MaxDP=8.68D-06 DE=-7.00D-11 OVMax= 1.62D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.13D+00  1.08D+00  8.28D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.61D+00  2.69D+00  3.00D+00  3.00D+00
 E= -2747.60086692437     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.60086692439     IErMin=15 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 4.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.853D-05-0.662D-03 0.897D-03 0.383D-02 0.551D-02-0.171D-02
 Coeff-Com: -0.191D-01-0.233D-01 0.320D-01 0.530D-01-0.884D-02-0.238D+00
 Coeff-Com: -0.109D+01 0.692D+00 0.159D+01
 Coeff:      0.853D-05-0.662D-03 0.897D-03 0.383D-02 0.551D-02-0.171D-02
 Coeff:     -0.191D-01-0.233D-01 0.320D-01 0.530D-01-0.884D-02-0.238D+00
 Coeff:     -0.109D+01 0.692D+00 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.36D-08 MaxDP=9.84D-06 DE= 2.09D-11 OVMax= 1.94D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00  1.13D+00  1.09D+00  8.29D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60086692433     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 4.71D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.60086692439     IErMin=16 ErrMin= 4.71D-09
 ErrMax= 4.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-14 BMatP= 2.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-06 0.471D-03-0.110D-02-0.373D-02-0.734D-03 0.155D-01
 Coeff-Com:  0.176D-01-0.274D-01-0.265D-01 0.190D-01 0.147D+00 0.112D+00
 Coeff-Com: -0.351D+00-0.384D+00 0.504D+00 0.979D+00
 Coeff:     -0.411D-06 0.471D-03-0.110D-02-0.373D-02-0.734D-03 0.155D-01
 Coeff:      0.176D-01-0.274D-01-0.265D-01 0.190D-01 0.147D+00 0.112D+00
 Coeff:     -0.351D+00-0.384D+00 0.504D+00 0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=3.55D-06 DE= 3.46D-11 OVMax= 6.50D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.01D-09    CP:  1.00D+00  1.13D+00  1.09D+00  8.30D-01  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00
 E= -2747.60086692435     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.20D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.60086692439     IErMin=17 ErrMin= 1.20D-09
 ErrMax= 1.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-15 BMatP= 3.46D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-05 0.259D-03-0.537D-03-0.186D-02-0.107D-02 0.636D-02
 Coeff-Com:  0.850D-02-0.728D-02-0.140D-01 0.120D-02 0.580D-01 0.703D-01
 Coeff-Com: -0.900D-02-0.230D+00 0.130D-01 0.374D+00 0.732D+00
 Coeff:     -0.115D-05 0.259D-03-0.537D-03-0.186D-02-0.107D-02 0.636D-02
 Coeff:      0.850D-02-0.728D-02-0.140D-01 0.120D-02 0.580D-01 0.703D-01
 Coeff:     -0.900D-02-0.230D+00 0.130D-01 0.374D+00 0.732D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.49D-09 MaxDP=3.57D-07 DE=-2.09D-11 OVMax= 8.61D-08

 Error on total polarization charges =  0.01408
 SCF Done:  E(UBHandHLYP) =  -2747.60086692     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739213179689D+03 PE=-9.670354893220D+03 EE= 2.601947017499D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:29:23 2021, MaxMem=  4294967296 cpu:      2496.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16062780D+03


 **** Warning!!: The largest beta MO coefficient is  0.15834574D+03

 Leave Link  801 at Thu Jul  1 12:29:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:29:26 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:29:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:33:57 2021, MaxMem=  4294967296 cpu:      4281.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.51D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-03 5.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.41D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-09 4.35D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-11 3.30D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-15 3.25D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.64D-15 7.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.15D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:52:02 2021, MaxMem=  4294967296 cpu:     17310.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul  1 12:52:12 2021, MaxMem=  4294967296 cpu:       150.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:52:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:55:54 2021, MaxMem=  4294967296 cpu:      3528.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.66924062D+00-3.09156408D+00-8.45645243D-01
 Polarizability= 1.70434028D+02 4.35844397D+00 1.53193740D+02
                -5.80338252D+00 2.66194913D+00 1.42878049D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000723    0.000002412    0.000001091
      2        6           0.000000114    0.000005069    0.000004610
      3        6          -0.000001091    0.000004633    0.000004281
      4        1           0.000001338    0.000004035    0.000004453
      5        1          -0.000000128    0.000003934    0.000003135
      6        1          -0.000000598    0.000005870    0.000005146
      7        7           0.000000780    0.000000865    0.000001110
      8        1           0.000001344    0.000003217    0.000004492
      9        1           0.000001388   -0.000000325    0.000000611
     10        1           0.000002699    0.000000227    0.000001990
     11        8          -0.000001093    0.000004454    0.000003893
     12        1          -0.000001564    0.000004301    0.000002642
     13        8          -0.000001674    0.000001854    0.000000758
     14        1          -0.000000757   -0.000002797   -0.000003760
     15        6          -0.000002057   -0.000002497   -0.000004470
     16        8          -0.000001750   -0.000002061   -0.000002826
     17        1           0.000002777   -0.000003805   -0.000004443
     18        1          -0.000002633   -0.000001200   -0.000002559
     19        1          -0.000002683   -0.000002279   -0.000004550
     20        6           0.000000363   -0.000000897   -0.000004509
     21        1           0.000001560   -0.000002554   -0.000001121
     22        7           0.000001888   -0.000003119    0.000000973
     23        6           0.000000848   -0.000002807   -0.000004285
     24        1          -0.000003280   -0.000003239   -0.000005257
     25        8          -0.000002869   -0.000003881   -0.000004900
     26        1          -0.000000176   -0.000005661   -0.000003382
     27       29           0.000003136   -0.000001975    0.000001736
     28       17           0.000004841   -0.000001774    0.000005140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005870 RMS     0.000003047
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  1 12:55:54 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005316 RMS     0.000001239
 Search for a local minimum.
 Step number   6 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12389D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.26D-07 DEPred=-3.46D-08 R= 3.65D+00
 Trust test= 3.65D+00 RLast= 5.62D-03 DXMaxT set to 5.05D-01
 ITU=  0  0  1  1  1  0
     Eigenvalues ---    0.00095   0.00222   0.00278   0.00284   0.00387
     Eigenvalues ---    0.00559   0.01045   0.01862   0.01945   0.02015
     Eigenvalues ---    0.02777   0.03191   0.03824   0.03892   0.04079
     Eigenvalues ---    0.04257   0.04471   0.04589   0.04795   0.04833
     Eigenvalues ---    0.04880   0.04945   0.05261   0.05603   0.05796
     Eigenvalues ---    0.05987   0.06046   0.06530   0.08026   0.08414
     Eigenvalues ---    0.08955   0.09743   0.10785   0.11101   0.12523
     Eigenvalues ---    0.13108   0.13323   0.13432   0.14115   0.14734
     Eigenvalues ---    0.15799   0.15805   0.15988   0.16151   0.17903
     Eigenvalues ---    0.19187   0.20108   0.20571   0.24955   0.25483
     Eigenvalues ---    0.26036   0.26177   0.30295   0.30839   0.34038
     Eigenvalues ---    0.34828   0.36017   0.36060   0.36171   0.36484
     Eigenvalues ---    0.36529   0.36655   0.36891   0.37125   0.37359
     Eigenvalues ---    0.41809   0.47028   0.47513   0.47734   0.47816
     Eigenvalues ---    0.49723   0.52558   0.55171   0.55513   0.69998
     Eigenvalues ---    0.85877   0.88976   1.20956
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-6.87710844D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.39D-05 SmlDif=  1.00D-05
 RMS Error=  0.7572774992D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.02169    0.03001   -0.05444    0.00267    0.00007
 Iteration  1 RMS(Cart)=  0.00027032 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.50D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85953   0.00000   0.00000   0.00000   0.00000   2.85954
    R2        2.47344   0.00000   0.00000   0.00000   0.00000   2.47343
    R3        2.29368   0.00000   0.00000   0.00000   0.00000   2.29368
    R4        2.87543   0.00000   0.00000   0.00000   0.00000   2.87543
    R5        2.78179   0.00000   0.00000   0.00000   0.00000   2.78179
    R6        2.05634   0.00000   0.00000   0.00000   0.00000   2.05634
    R7        2.04981   0.00000   0.00000   0.00000   0.00000   2.04980
    R8        2.05288   0.00000   0.00000   0.00000   0.00000   2.05289
    R9        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
   R10        1.91302   0.00000   0.00000   0.00000   0.00000   1.91302
   R11        1.90856   0.00000   0.00000   0.00000   0.00000   1.90856
   R12        3.81259   0.00000   0.00000   0.00000   0.00000   3.81258
   R13        1.81964   0.00000   0.00000   0.00000   0.00000   1.81964
   R14        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
   R15        2.05173   0.00000   0.00000   0.00000   0.00000   2.05173
   R16        2.04773   0.00000   0.00000   0.00000   0.00000   2.04773
   R17        2.88645   0.00000   0.00000   0.00001   0.00000   2.88646
   R18        2.30752   0.00000   0.00000   0.00000   0.00000   2.30752
   R19        1.91019   0.00000  -0.00001   0.00000  -0.00001   1.91018
   R20        2.84825   0.00000   0.00000   0.00000   0.00000   2.84825
   R21        2.45657   0.00000   0.00000   0.00000   0.00000   2.45657
   R22        1.90899   0.00000   0.00000   0.00000   0.00000   1.90899
   R23        2.78150   0.00000   0.00001   0.00000   0.00001   2.78151
   R24        3.82872   0.00000   0.00002   0.00000   0.00001   3.82874
   R25        2.05084   0.00000   0.00000   0.00000   0.00000   2.05084
   R26        1.82115   0.00000   0.00000   0.00000   0.00000   1.82115
   R27        4.30858   0.00000   0.00000   0.00000   0.00000   4.30859
    A1        1.98696   0.00000   0.00000   0.00001   0.00001   1.98697
    A2        2.14755   0.00000   0.00000  -0.00001  -0.00001   2.14755
    A3        2.14800   0.00000   0.00000   0.00000   0.00000   2.14800
    A4        1.98504   0.00000   0.00000  -0.00001  -0.00001   1.98503
    A5        1.88603   0.00000   0.00000   0.00000  -0.00001   1.88602
    A6        1.82946   0.00000   0.00001   0.00001   0.00002   1.82948
    A7        1.97617   0.00000  -0.00001  -0.00001  -0.00002   1.97616
    A8        1.90944   0.00000   0.00000   0.00000   0.00001   1.90945
    A9        1.86861   0.00000   0.00000   0.00001   0.00002   1.86863
   A10        1.90764   0.00000   0.00000   0.00000   0.00000   1.90765
   A11        1.93961   0.00000  -0.00001  -0.00001  -0.00002   1.93959
   A12        1.92945   0.00000   0.00000   0.00000   0.00001   1.92946
   A13        1.89700   0.00000   0.00000   0.00000   0.00000   1.89700
   A14        1.89354   0.00000   0.00000   0.00000   0.00001   1.89354
   A15        1.89574   0.00000   0.00000   0.00000   0.00001   1.89574
   A16        1.91798   0.00000   0.00000   0.00000   0.00000   1.91798
   A17        1.90653   0.00000   0.00000   0.00000   0.00000   1.90654
   A18        1.96824   0.00001   0.00001   0.00001   0.00002   1.96826
   A19        1.85620   0.00000   0.00000   0.00000   0.00000   1.85620
   A20        1.88329   0.00000  -0.00003  -0.00001  -0.00004   1.88325
   A21        1.92817   0.00000   0.00002  -0.00001   0.00002   1.92819
   A22        1.92388   0.00000   0.00000   0.00000   0.00000   1.92388
   A23        1.90191   0.00000   0.00000   0.00001   0.00000   1.90191
   A24        1.89123   0.00000   0.00000  -0.00001   0.00000   1.89123
   A25        1.90556   0.00000   0.00000   0.00000   0.00001   1.90557
   A26        1.90393   0.00000  -0.00001   0.00001   0.00000   1.90393
   A27        1.93580   0.00000   0.00000   0.00001   0.00001   1.93581
   A28        1.92472   0.00000   0.00000  -0.00001  -0.00001   1.92471
   A29        2.13485   0.00000   0.00002   0.00000   0.00002   2.13487
   A30        2.14747   0.00000  -0.00001   0.00000  -0.00001   2.14746
   A31        2.00052   0.00000  -0.00001   0.00000  -0.00001   2.00051
   A32        1.84524   0.00000   0.00000   0.00000   0.00000   1.84524
   A33        1.93063   0.00000   0.00001   0.00000   0.00000   1.93063
   A34        1.86301   0.00000   0.00001   0.00003   0.00004   1.86306
   A35        1.93062   0.00000   0.00000   0.00000   0.00000   1.93062
   A36        1.92768   0.00000  -0.00006  -0.00001  -0.00008   1.92760
   A37        1.96199   0.00000   0.00005  -0.00001   0.00004   1.96203
   A38        1.91698   0.00000   0.00001  -0.00002  -0.00001   1.91697
   A39        1.94484   0.00000   0.00002   0.00002   0.00004   1.94487
   A40        1.90968   0.00000   0.00000   0.00000   0.00000   1.90968
   A41        1.86938   0.00000   0.00003  -0.00001   0.00003   1.86941
   A42        1.88628   0.00000  -0.00004   0.00001  -0.00003   1.88625
   A43        1.93543   0.00000  -0.00002   0.00000  -0.00003   1.93540
   A44        1.93911   0.00000   0.00000   0.00000   0.00000   1.93911
   A45        1.66095   0.00000   0.00002   0.00001   0.00003   1.66098
   A46        1.66194   0.00000   0.00001   0.00003   0.00004   1.66198
   A47        3.32290   0.00000   0.00003   0.00004   0.00006   3.32296
   A48        3.14828   0.00000   0.00008   0.00008   0.00017   3.14845
    D1        0.70241   0.00000   0.00000  -0.00002  -0.00002   0.70238
    D2        2.91235   0.00000  -0.00002  -0.00004  -0.00006   2.91229
    D3       -1.38246   0.00000  -0.00001  -0.00002  -0.00003  -1.38249
    D4       -2.47755   0.00000   0.00001  -0.00001  -0.00001  -2.47756
    D5       -0.26761   0.00000  -0.00001  -0.00003  -0.00004  -0.26765
    D6        1.72077   0.00000   0.00000  -0.00001  -0.00002   1.72075
    D7        3.08469   0.00000   0.00002   0.00001   0.00003   3.08472
    D8       -0.01853   0.00000   0.00001   0.00001   0.00002  -0.01851
    D9       -3.11830   0.00000   0.00000  -0.00002  -0.00002  -3.11832
   D10        1.07124   0.00000   0.00001  -0.00001  -0.00001   1.07123
   D11       -1.03522   0.00000   0.00000  -0.00001  -0.00001  -1.03523
   D12        1.00304   0.00000   0.00001   0.00000   0.00001   1.00305
   D13       -1.09061   0.00000   0.00002   0.00000   0.00002  -1.09059
   D14        3.08611   0.00000   0.00002   0.00000   0.00002   3.08614
   D15       -1.07949   0.00000   0.00001  -0.00001   0.00000  -1.07949
   D16        3.11004   0.00000   0.00002  -0.00001   0.00001   3.11005
   D17        1.00358   0.00000   0.00002  -0.00001   0.00001   1.00359
   D18       -1.53819   0.00000   0.00004  -0.00004   0.00000  -1.53819
   D19        2.71484   0.00000   0.00004  -0.00005  -0.00001   2.71483
   D20        0.56370   0.00000   0.00000  -0.00005  -0.00005   0.56366
   D21        0.67691   0.00000   0.00002  -0.00006  -0.00003   0.67688
   D22       -1.35325   0.00000   0.00002  -0.00006  -0.00004  -1.35329
   D23        2.77880   0.00000  -0.00001  -0.00006  -0.00008   2.77872
   D24        2.78275   0.00000   0.00002  -0.00005  -0.00003   2.78272
   D25        0.75259   0.00000   0.00003  -0.00006  -0.00003   0.75256
   D26       -1.39855   0.00000  -0.00001  -0.00006  -0.00007  -1.39862
   D27        1.38969   0.00000   0.00005   0.00024   0.00028   1.38997
   D28       -2.77183   0.00000   0.00003   0.00024   0.00026  -2.77157
   D29       -0.74937   0.00000   0.00002   0.00023   0.00025  -0.74911
   D30       -3.09621   0.00000   0.00001  -0.00006  -0.00005  -3.09626
   D31        1.11833   0.00000  -0.00005  -0.00005  -0.00010   1.11823
   D32       -1.02832   0.00000  -0.00002  -0.00007  -0.00009  -1.02841
   D33        1.09096   0.00000   0.00001  -0.00008  -0.00006   1.09089
   D34       -0.97769   0.00000  -0.00005  -0.00007  -0.00011  -0.97780
   D35       -3.12434   0.00000  -0.00002  -0.00008  -0.00010  -3.12444
   D36       -1.02014   0.00000   0.00002  -0.00008  -0.00005  -1.02019
   D37       -3.08878   0.00000  -0.00004  -0.00007  -0.00010  -3.08889
   D38        1.04775   0.00000  -0.00001  -0.00008  -0.00010   1.04766
   D39       -1.84629   0.00000  -0.00030   0.00014  -0.00016  -1.84645
   D40        0.26834   0.00000  -0.00025   0.00014  -0.00010   0.26824
   D41        2.35461   0.00000  -0.00028   0.00014  -0.00013   2.35447
   D42        1.26768   0.00000  -0.00027   0.00012  -0.00015   1.26753
   D43       -2.90087   0.00000  -0.00022   0.00013  -0.00009  -2.90097
   D44       -0.81461   0.00000  -0.00025   0.00013  -0.00013  -0.81473
   D45        0.01682   0.00000  -0.00001   0.00000  -0.00001   0.01681
   D46       -3.09692   0.00000  -0.00004   0.00002  -0.00002  -3.09695
   D47       -2.50064   0.00000   0.00051  -0.00011   0.00040  -2.50024
   D48        1.68561   0.00000   0.00047  -0.00009   0.00037   1.68598
   D49       -0.36878   0.00000   0.00050  -0.00009   0.00041  -0.36838
   D50       -0.46206   0.00000   0.00051  -0.00012   0.00039  -0.46167
   D51       -2.55900   0.00000   0.00046  -0.00010   0.00037  -2.55864
   D52        1.66979   0.00000   0.00050  -0.00010   0.00040   1.67019
   D53        1.70182   0.00000   0.00046  -0.00014   0.00032   1.70214
   D54       -0.39511   0.00000   0.00042  -0.00012   0.00029  -0.39482
   D55       -2.44951   0.00000   0.00045  -0.00013   0.00033  -2.44918
   D56        0.96739   0.00000  -0.00049  -0.00015  -0.00064   0.96675
   D57       -1.03048   0.00000  -0.00046  -0.00016  -0.00062  -1.03110
   D58        3.08718   0.00000  -0.00045  -0.00014  -0.00059   3.08660
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001504     0.001800     YES
 RMS     Displacement     0.000270     0.001200     YES
 Predicted change in Energy=-3.766817D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5132         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3089         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2138         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5216         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4721         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0882         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0847         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0863         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0833         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0123         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.01           -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0175         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9629         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0848         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0857         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0836         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5274         -DE/DX =    0.0                 !
 ! R18   R(16,20)                1.2211         -DE/DX =    0.0                 !
 ! R19   R(17,22)                1.0108         -DE/DX =    0.0                 !
 ! R20   R(20,23)                1.5072         -DE/DX =    0.0                 !
 ! R21   R(20,25)                1.3            -DE/DX =    0.0                 !
 ! R22   R(21,22)                1.0102         -DE/DX =    0.0                 !
 ! R23   R(22,23)                1.4719         -DE/DX =    0.0                 !
 ! R24   R(22,27)                2.0261         -DE/DX =    0.0                 !
 ! R25   R(23,26)                1.0853         -DE/DX =    0.0                 !
 ! R26   R(24,25)                0.9637         -DE/DX =    0.0                 !
 ! R27   R(27,28)                2.28           -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             113.8444         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             123.0458         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            123.0712         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.7342         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              108.0614         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.8204         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.2263         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.4029         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.0637         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              109.3            -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.1315         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              110.5494         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.6899         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.4917         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.6177         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.8924         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.2363         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             112.7718         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3525         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             107.9046         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            110.4762         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            110.2304         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.9713         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.3594         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           109.1806         -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           109.0874         -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           110.9134         -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           110.2782         -DE/DX =    0.0                 !
 ! A29   A(16,20,23)           122.3178         -DE/DX =    0.0                 !
 ! A30   A(16,20,25)           123.0408         -DE/DX =    0.0                 !
 ! A31   A(23,20,25)           114.6214         -DE/DX =    0.0                 !
 ! A32   A(17,22,21)           105.7245         -DE/DX =    0.0                 !
 ! A33   A(17,22,23)           110.6171         -DE/DX =    0.0                 !
 ! A34   A(17,22,27)           106.7428         -DE/DX =    0.0                 !
 ! A35   A(21,22,23)           110.6166         -DE/DX =    0.0                 !
 ! A36   A(21,22,27)           110.4477         -DE/DX =    0.0                 !
 ! A37   A(23,22,27)           112.4139         -DE/DX =    0.0                 !
 ! A38   A(15,23,20)           109.8348         -DE/DX =    0.0                 !
 ! A39   A(15,23,22)           111.431          -DE/DX =    0.0                 !
 ! A40   A(15,23,26)           109.4166         -DE/DX =    0.0                 !
 ! A41   A(20,23,22)           107.1077         -DE/DX =    0.0                 !
 ! A42   A(20,23,26)           108.0758         -DE/DX =    0.0                 !
 ! A43   A(22,23,26)           110.8919         -DE/DX =    0.0                 !
 ! A44   A(20,25,24)           111.1027         -DE/DX =    0.0                 !
 ! A45   A(7,27,28)             95.1655         -DE/DX =    0.0                 !
 ! A46   A(22,27,28)            95.2224         -DE/DX =    0.0                 !
 ! A47   L(7,27,22,28,-1)      190.3879         -DE/DX =    0.0                 !
 ! A48   L(7,27,22,28,-2)      180.3833         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            40.2449         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           166.8653         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -79.2092         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -141.9531         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -15.3328         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)            98.5927         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)          176.7396         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)          -1.0617         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)           -178.6654         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)             61.3773         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)            -59.3139         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             57.4697         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -62.4876         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            176.8212         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            -61.8505         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)            178.1922         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)             57.5009         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -88.1315         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           155.5486         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,27)            32.2977         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)             38.7841         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)           -77.5357         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,27)           159.2133         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)            159.4398         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)            43.12           -DE/DX =    0.0                 !
 ! D26   D(8,2,7,27)           -80.131          -DE/DX =    0.0                 !
 ! D27   D(2,7,27,28)           79.6235         -DE/DX =    0.0                 !
 ! D28   D(9,7,27,28)         -158.8144         -DE/DX =    0.0                 !
 ! D29   D(10,7,27,28)         -42.9355         -DE/DX =    0.0                 !
 ! D30   D(14,15,23,20)       -177.3999         -DE/DX =    0.0                 !
 ! D31   D(14,15,23,22)         64.0757         -DE/DX =    0.0                 !
 ! D32   D(14,15,23,26)        -58.9183         -DE/DX =    0.0                 !
 ! D33   D(18,15,23,20)         62.5072         -DE/DX =    0.0                 !
 ! D34   D(18,15,23,22)        -56.0172         -DE/DX =    0.0                 !
 ! D35   D(18,15,23,26)       -179.0112         -DE/DX =    0.0                 !
 ! D36   D(19,15,23,20)        -58.4497         -DE/DX =    0.0                 !
 ! D37   D(19,15,23,22)       -176.9741         -DE/DX =    0.0                 !
 ! D38   D(19,15,23,26)         60.0319         -DE/DX =    0.0                 !
 ! D39   D(16,20,23,15)       -105.7848         -DE/DX =    0.0                 !
 ! D40   D(16,20,23,22)         15.375          -DE/DX =    0.0                 !
 ! D41   D(16,20,23,26)        134.9091         -DE/DX =    0.0                 !
 ! D42   D(25,20,23,15)         72.6325         -DE/DX =    0.0                 !
 ! D43   D(25,20,23,22)       -166.2077         -DE/DX =    0.0                 !
 ! D44   D(25,20,23,26)        -46.6736         -DE/DX =    0.0                 !
 ! D45   D(16,20,25,24)          0.9639         -DE/DX =    0.0                 !
 ! D46   D(23,20,25,24)       -177.4406         -DE/DX =    0.0                 !
 ! D47   D(17,22,23,15)       -143.2761         -DE/DX =    0.0                 !
 ! D48   D(17,22,23,20)         96.5783         -DE/DX =    0.0                 !
 ! D49   D(17,22,23,26)        -21.1298         -DE/DX =    0.0                 !
 ! D50   D(21,22,23,15)        -26.4743         -DE/DX =    0.0                 !
 ! D51   D(21,22,23,20)       -146.62           -DE/DX =    0.0                 !
 ! D52   D(21,22,23,26)         95.672          -DE/DX =    0.0                 !
 ! D53   D(27,22,23,15)         97.5073         -DE/DX =    0.0                 !
 ! D54   D(27,22,23,20)        -22.6384         -DE/DX =    0.0                 !
 ! D55   D(27,22,23,26)       -140.3464         -DE/DX =    0.0                 !
 ! D56   D(17,22,27,28)         55.4271         -DE/DX =    0.0                 !
 ! D57   D(21,22,27,28)        -59.0421         -DE/DX =    0.0                 !
 ! D58   D(23,22,27,28)        176.8826         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   12       0.081 Angstoms.
 Leave Link  103 at Thu Jul  1 12:55:57 2021, MaxMem=  4294967296 cpu:        50.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -1.842020    0.414783   -1.436361
      2          6           0       -2.652049    0.230179   -0.171628
      3          6           0       -3.922610   -0.582909   -0.371310
      4          1           0       -4.456758   -0.650407    0.570351
      5          1           0       -3.694486   -1.587902   -0.714941
      6          1           0       -4.568307   -0.106753   -1.099220
      7          7           0       -1.763690   -0.325518    0.862285
      8          1           0       -2.913876    1.239062    0.140963
      9          1           0       -1.762233   -1.336392    0.808135
     10          1           0       -2.127059   -0.090161    1.774755
     11          8           0       -2.568091    0.643951   -2.501015
     12          1           0       -2.001058    0.803270   -3.262780
     13          8           0       -0.628562    0.394086   -1.454100
     14          1           0        3.509999    0.418177   -2.038386
     15          6           0        2.871258   -0.423537   -1.792865
     16          8           0        0.795050   -1.656486    0.504659
     17          1           0        2.534865    0.856399    1.209532
     18          1           0        1.892250   -0.264309   -2.234449
     19          1           0        3.309527   -1.319522   -2.216352
     20          6           0        1.937232   -1.754580    0.084118
     21          1           0        2.239324    1.437419   -0.263833
     22          7           0        2.112222    0.623784    0.321257
     23          6           0        2.770204   -0.550589   -0.274072
     24          1           0        1.931203   -3.630932    0.086156
     25          8           0        2.521077   -2.897695   -0.121566
     26          1           0        3.762196   -0.691277    0.142994
     27         29           0        0.142691    0.308313    0.676787
     28         17           0       -0.219240    2.336274    1.653926
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513200   0.000000
     3  C    2.541373   1.521614   0.000000
     4  H    3.463868   2.140780   1.084710   0.000000
     5  H    2.821847   2.165013   1.086339   1.764067   0.000000
     6  H    2.796123   2.155456   1.083283   1.759395   1.762111
     7  N    2.416186   1.472059   2.499788   2.728258   2.794500
     8  H    2.077562   1.088169   2.144655   2.476884   3.055102
     9  H    2.847936   2.050818   2.574113   2.790625   2.473181
    10  H    3.263048   2.041235   2.841197   2.681783   3.301309
    11  O    1.308887   2.367340   2.806341   3.830890   3.072457
    12  H    1.874039   3.210521   3.738242   4.778759   3.882896
    13  O    1.213764   2.401271   3.602459   4.454712   3.724853
    14  H    5.385773   6.441349   7.682772   8.450835   7.594766
    15  C    4.800507   5.793331   6.942828   7.702992   6.754751
    16  O    3.874513   3.987400   4.916930   5.347710   4.652748
    17  H    5.133507   5.404058   6.802180   7.180655   6.962975
    18  H    3.878516   5.015018   6.114360   6.951682   5.939060
    19  H    5.491324   6.490213   7.500039   8.278202   7.168157
    20  C    4.615272   5.006613   5.993160   6.506822   5.690565
    21  H    4.367834   5.038994   6.485577   7.063455   6.675790
    22  N    4.332312   4.805844   6.193137   6.696052   6.299454
    23  C    4.853397   5.479136   6.693598   7.276812   6.562210
    24  H    5.737863   5.998402   6.615651   7.065693   6.038552
    25  O    5.633632   6.045440   6.851402   7.363372   6.379725
    26  H    5.926632   6.487728   7.702759   8.230159   7.559240
    27  Cu   2.901001   2.921727   4.291789   4.699511   4.500719
    28  Cl   3.984396   3.699574   5.132071   5.296315   5.752219
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429465   0.000000
     8  H    2.467066   2.071508   0.000000
     9  H    3.608888   1.012325   2.899029   0.000000
    10  H    3.770902   1.009966   2.248376   1.618810   0.000000
    11  O    2.555279   3.591478   2.730159   3.939751   4.360692
    12  H    3.478491   4.283301   3.550862   4.605165   5.117700
    13  O    3.987276   2.678057   2.912194   3.065530   3.592422
    14  H    8.149639   6.064551   6.832978   6.243206   6.824579
    15  C    7.478544   5.342488   6.322319   5.391451   6.149978
    16  O    5.808588   2.906290   4.719387   2.595044   3.550386
    17  H    7.530807   4.471587   5.565704   4.840919   4.790511
    18  H    6.561430   4.791598   5.567905   4.874621   5.679692
    19  H    8.048544   6.016942   7.129800   5.905130   6.855417
    20  C    6.814518   4.042844   5.700735   3.792772   4.706060
    21  H    7.030375   4.516659   5.172879   4.985539   5.055160
    22  N    6.868835   4.026982   5.066827   4.369295   4.538048
    23  C    7.398081   4.679547   5.973598   4.725637   5.328497
    24  H    7.487896   5.018005   6.869836   4.407679   5.644282
    25  O    7.681441   5.093456   6.835233   4.652822   5.751822
    26  H    8.442869   5.584495   6.949544   5.601598   6.140628
    27  Cu   5.051731   2.017534   3.239754   2.520127   2.552662
    28  Cl   5.697593   3.177603   3.279328   4.072428   3.089006
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962910   0.000000
    13  O    2.218160   2.307054   0.000000
    14  H    6.099850   5.658550   4.179672   0.000000
    15  C    5.588159   5.234995   3.609988   1.084783   0.000000
    16  O    5.063279   5.297378   3.173051   4.259372   3.333080
    17  H    6.312959   6.370164   4.161243   3.419342   3.281126
    18  H    4.559675   4.165938   2.719728   1.766731   1.085729
    19  H    6.203439   5.814084   4.361884   1.758255   1.083610
    20  C    5.721345   5.766667   3.683229   3.420452   2.483374
    21  H    5.361512   5.232271   3.275675   2.408840   2.490068
    22  N    5.465432   5.458626   3.273614   2.750268   2.478413
    23  C    5.906233   5.790531   3.719743   2.144437   1.527445
    24  H    6.723966   6.807363   5.012540   4.837516   3.834294
    25  O    6.641134   6.634310   4.746757   3.955651   3.006215
    26  H    6.989002   6.859159   4.796611   2.460267   2.147791
    27  Cu   4.190396   4.512298   2.267790   4.327008   3.752315
    28  Cl   5.064048   5.449676   3.687745   5.587440   5.389630
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.136621   0.000000
    18  H    3.262624   3.678308   0.000000
    19  H    3.720221   4.131757   1.767053   0.000000
    20  C    1.221088   2.905328   2.756571   2.713786   0.000000
    21  H    3.499822   1.611129   2.626722   3.543782   3.225087
    22  N    2.639737   1.010826   2.714541   3.413128   2.396554
    23  C    2.393880   2.058174   2.166988   2.157448   1.507228
    24  H    2.316123   4.665031   4.089117   3.541742   1.876363
    25  O    2.216287   3.983118   3.434301   2.738688   1.299960
    26  H    3.141080   2.244804   3.054708   2.483167   2.112954
    27  Cu   2.077410   2.511317   3.444438   4.587914   2.797706
    28  Cl   4.276883   3.157944   5.132337   6.387182   4.883621
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010192   0.000000
    23  C    2.057697   1.471907   0.000000
    24  H    5.089756   4.265050   3.212818   0.000000
    25  O    4.346590   3.572684   2.365212   0.963710   0.000000
    26  H    2.648773   2.117446   1.085258   3.463718   2.545319
    27  Cu   2.560374   2.026074   2.923298   4.366379   4.070943
    28  Cl   3.245039   3.185018   4.581258   6.533747   6.168966
                   26         27         28
    26  H    0.000000
    27  Cu   3.792747   0.000000
    28  Cl   5.225018   2.280005   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.15D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.914158   -1.003794    0.886802
      2          6           0        2.582855   -0.426818   -0.341904
      3          6           0        3.573877   -1.374338   -1.001744
      4          1           0        4.025836   -0.882281   -1.856268
      5          1           0        3.081679   -2.280948   -1.342233
      6          1           0        4.359264   -1.647131   -0.307299
      7          7           0        1.529464    0.041264   -1.257450
      8          1           0        3.109737    0.455339    0.016294
      9          1           0        1.240247   -0.714959   -1.865135
     10          1           0        1.906140    0.760535   -1.858113
     11          8           0        2.719829   -1.695423    1.652132
     12          1           0        2.255139   -1.994145    2.440816
     13          8           0        0.747693   -0.807800    1.159141
     14          1           0       -3.181260   -0.426911    2.533152
     15          6           0       -2.821943   -0.977115    1.670064
     16          8           0       -1.286089   -0.679113   -1.273024
     17          1           0       -2.259735    1.907260    0.210581
     18          1           0       -1.820651   -1.342717    1.876356
     19          1           0       -3.480586   -1.821649    1.505255
     20          6           0       -2.389510   -0.824295   -0.770591
     21          1           0       -1.747806    1.268212    1.598126
     22          7           0       -1.884436    1.062051    0.618678
     23          6           0       -2.825968   -0.056834    0.450985
     24          1           0       -2.922327   -2.160077   -1.975801
     25          8           0       -3.267611   -1.670468   -1.220951
     26          1           0       -3.833327    0.307736    0.277489
     27         29           0       -0.105183    0.716822   -0.286888
     28         17           0        0.781845    2.756606    0.213993
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6660756      0.3767339      0.3163786
 Leave Link  202 at Thu Jul  1 12:55:57 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41913-102.75045 -39.82076 -34.88876 -34.87479
 Alpha  occ. eigenvalues --  -34.84973 -19.80089 -19.78989 -19.76151 -19.74316
 Alpha  occ. eigenvalues --  -14.87948 -14.87652 -10.79477 -10.78278 -10.68168
 Alpha  occ. eigenvalues --  -10.67713 -10.61138 -10.60432  -9.82830  -7.47908
 Alpha  occ. eigenvalues --   -7.47583  -7.47567  -4.80241  -3.25998  -3.23258
 Alpha  occ. eigenvalues --   -3.18181  -1.32140  -1.30745  -1.22495  -1.20917
 Alpha  occ. eigenvalues --   -1.08842  -1.08523  -0.91390  -0.90541  -0.86896
 Alpha  occ. eigenvalues --   -0.81282  -0.80286  -0.73772  -0.73328  -0.67337
 Alpha  occ. eigenvalues --   -0.65524  -0.64741  -0.63827  -0.63138  -0.62437
 Alpha  occ. eigenvalues --   -0.59311  -0.58822  -0.58076  -0.57711  -0.56191
 Alpha  occ. eigenvalues --   -0.55497  -0.54168  -0.53922  -0.53445  -0.52708
 Alpha  occ. eigenvalues --   -0.51788  -0.50639  -0.48974  -0.48033  -0.47622
 Alpha  occ. eigenvalues --   -0.46523  -0.45300  -0.44757  -0.43762  -0.42869
 Alpha  occ. eigenvalues --   -0.42565  -0.41310  -0.39559  -0.34659  -0.34541
 Alpha  occ. eigenvalues --   -0.34355
 Alpha virt. eigenvalues --   -0.00529   0.00237   0.01178   0.01714   0.01937
 Alpha virt. eigenvalues --    0.02613   0.03577   0.03895   0.04164   0.04926
 Alpha virt. eigenvalues --    0.05186   0.05687   0.06099   0.06544   0.07412
 Alpha virt. eigenvalues --    0.07645   0.07946   0.08695   0.09160   0.09547
 Alpha virt. eigenvalues --    0.10468   0.10983   0.11493   0.11786   0.12144
 Alpha virt. eigenvalues --    0.12436   0.12694   0.13389   0.13895   0.14424
 Alpha virt. eigenvalues --    0.14627   0.14973   0.15674   0.15808   0.16250
 Alpha virt. eigenvalues --    0.16459   0.16884   0.17154   0.17221   0.17621
 Alpha virt. eigenvalues --    0.18286   0.18382   0.18692   0.18972   0.19855
 Alpha virt. eigenvalues --    0.19976   0.20477   0.20820   0.21499   0.21802
 Alpha virt. eigenvalues --    0.22306   0.23013   0.23579   0.24089   0.24401
 Alpha virt. eigenvalues --    0.25238   0.25430   0.26182   0.26582   0.27415
 Alpha virt. eigenvalues --    0.27643   0.28149   0.28659   0.28760   0.29276
 Alpha virt. eigenvalues --    0.29645   0.30507   0.30644   0.30857   0.32018
 Alpha virt. eigenvalues --    0.32489   0.33074   0.33199   0.33897   0.34539
 Alpha virt. eigenvalues --    0.35131   0.35799   0.36074   0.37042   0.37680
 Alpha virt. eigenvalues --    0.38780   0.39031   0.40001   0.40922   0.41235
 Alpha virt. eigenvalues --    0.41672   0.42173   0.42749   0.42893   0.43798
 Alpha virt. eigenvalues --    0.44802   0.44904   0.46351   0.46790   0.47523
 Alpha virt. eigenvalues --    0.49346   0.50209   0.52079   0.53024   0.54372
 Alpha virt. eigenvalues --    0.54837   0.56439   0.58299   0.59840   0.60401
 Alpha virt. eigenvalues --    0.63647   0.64970   0.71833   0.74361   0.75849
 Alpha virt. eigenvalues --    0.76494   0.77253   0.77878   0.79238   0.80806
 Alpha virt. eigenvalues --    0.81897   0.82806   0.83768   0.84978   0.85399
 Alpha virt. eigenvalues --    0.86535   0.87011   0.88697   0.88905   0.89527
 Alpha virt. eigenvalues --    0.91157   0.92394   0.94607   0.98663   0.99650
 Alpha virt. eigenvalues --    1.00670   1.03123   1.03365   1.04479   1.05406
 Alpha virt. eigenvalues --    1.05739   1.06669   1.08299   1.08687   1.10221
 Alpha virt. eigenvalues --    1.11266   1.11737   1.12417   1.13451   1.13906
 Alpha virt. eigenvalues --    1.16445   1.17802   1.17915   1.20741   1.21817
 Alpha virt. eigenvalues --    1.22774   1.23544   1.24059   1.26167   1.26519
 Alpha virt. eigenvalues --    1.27176   1.28740   1.29420   1.30253   1.32272
 Alpha virt. eigenvalues --    1.34209   1.34332   1.37457   1.39137   1.40567
 Alpha virt. eigenvalues --    1.41560   1.43598   1.44235   1.46366   1.46775
 Alpha virt. eigenvalues --    1.47510   1.48587   1.50405   1.51776   1.53905
 Alpha virt. eigenvalues --    1.57880   1.60397   1.60761   1.62966   1.64916
 Alpha virt. eigenvalues --    1.66902   1.67683   1.70000   1.71465   1.72327
 Alpha virt. eigenvalues --    1.74342   1.79664   1.80014   1.81421   1.82025
 Alpha virt. eigenvalues --    1.84146   1.86914   1.88403   1.90538   1.91439
 Alpha virt. eigenvalues --    1.93741   1.95134   1.98629   1.99032   2.00015
 Alpha virt. eigenvalues --    2.00313   2.02828   2.03914   2.05080   2.07144
 Alpha virt. eigenvalues --    2.08810   2.10022   2.13738   2.14520   2.15314
 Alpha virt. eigenvalues --    2.15817   2.17350   2.18401   2.20501   2.21789
 Alpha virt. eigenvalues --    2.23611   2.25173   2.25364   2.25570   2.27962
 Alpha virt. eigenvalues --    2.30197   2.35411   2.36614   2.38548   2.40145
 Alpha virt. eigenvalues --    2.41252   2.42071   2.42717   2.43950   2.45038
 Alpha virt. eigenvalues --    2.46048   2.48559   2.49153   2.49820   2.50593
 Alpha virt. eigenvalues --    2.51878   2.53833   2.54415   2.57014   2.58725
 Alpha virt. eigenvalues --    2.59227   2.61821   2.62764   2.63240   2.63680
 Alpha virt. eigenvalues --    2.64560   2.67076   2.68431   2.68757   2.72922
 Alpha virt. eigenvalues --    2.73493   2.74983   2.78585   2.79709   2.80322
 Alpha virt. eigenvalues --    2.81958   2.82461   2.83675   2.85252   2.85904
 Alpha virt. eigenvalues --    2.87002   2.88736   2.91104   2.93415   2.96951
 Alpha virt. eigenvalues --    2.98468   2.99728   3.01761   3.01887   3.02923
 Alpha virt. eigenvalues --    3.04612   3.06093   3.06675   3.12489   3.12924
 Alpha virt. eigenvalues --    3.17994   3.19714   3.23552   3.26087   3.36295
 Alpha virt. eigenvalues --    3.37972   3.41026   3.41975   3.49901   3.51098
 Alpha virt. eigenvalues --    3.52635   3.54372   3.60925   3.61416   3.61898
 Alpha virt. eigenvalues --    3.63900   3.66261   3.67587   3.70709   3.72861
 Alpha virt. eigenvalues --    4.02725   4.11344   4.18582   4.47462   4.51992
 Alpha virt. eigenvalues --    4.55017   4.60501   4.61932   4.65723   4.70151
 Alpha virt. eigenvalues --    4.73304   4.80245   4.90294   4.90604   4.93446
 Alpha virt. eigenvalues --    5.02118  40.61750
  Beta  occ. eigenvalues -- -325.41872-102.74970 -39.79228 -34.84995 -34.84587
  Beta  occ. eigenvalues --  -34.84120 -19.80084 -19.78989 -19.75996 -19.74304
  Beta  occ. eigenvalues --  -14.87748 -14.87438 -10.79480 -10.78276 -10.68171
  Beta  occ. eigenvalues --  -10.67721 -10.61138 -10.60425  -9.82756  -7.47659
  Beta  occ. eigenvalues --   -7.47539  -7.47525  -4.73789  -3.15942  -3.15156
  Beta  occ. eigenvalues --   -3.14518  -1.32042  -1.30738  -1.22273  -1.20899
  Beta  occ. eigenvalues --   -1.08489  -1.08171  -0.91292  -0.90433  -0.86298
  Beta  occ. eigenvalues --   -0.81257  -0.80265  -0.73627  -0.73286  -0.66627
  Beta  occ. eigenvalues --   -0.64953  -0.64523  -0.63272  -0.62880  -0.59709
  Beta  occ. eigenvalues --   -0.58576  -0.57798  -0.57619  -0.55740  -0.54417
  Beta  occ. eigenvalues --   -0.53223  -0.52180  -0.51866  -0.51159  -0.50656
  Beta  occ. eigenvalues --   -0.49981  -0.48706  -0.48223  -0.47216  -0.46631
  Beta  occ. eigenvalues --   -0.45261  -0.44712  -0.43877  -0.43297  -0.42290
  Beta  occ. eigenvalues --   -0.41406  -0.39603  -0.37492  -0.34291  -0.34108
  Beta virt. eigenvalues --   -0.03906  -0.00483   0.00266   0.01223   0.01725
  Beta virt. eigenvalues --    0.01949   0.02618   0.03607   0.03904   0.04179
  Beta virt. eigenvalues --    0.04943   0.05212   0.05714   0.06126   0.06552
  Beta virt. eigenvalues --    0.07421   0.07675   0.07986   0.08727   0.09248
  Beta virt. eigenvalues --    0.09573   0.10481   0.10996   0.11513   0.11803
  Beta virt. eigenvalues --    0.12171   0.12458   0.12715   0.13415   0.13909
  Beta virt. eigenvalues --    0.14440   0.14710   0.15009   0.15718   0.15850
  Beta virt. eigenvalues --    0.16277   0.16518   0.16959   0.17209   0.17237
  Beta virt. eigenvalues --    0.17632   0.18365   0.18404   0.18713   0.18991
  Beta virt. eigenvalues --    0.19906   0.20030   0.20490   0.20859   0.21612
  Beta virt. eigenvalues --    0.21820   0.22387   0.23060   0.23653   0.24140
  Beta virt. eigenvalues --    0.24459   0.25280   0.25480   0.26219   0.26654
  Beta virt. eigenvalues --    0.27514   0.27721   0.28184   0.28738   0.28795
  Beta virt. eigenvalues --    0.29360   0.29716   0.30546   0.30692   0.30876
  Beta virt. eigenvalues --    0.32084   0.32517   0.33105   0.33246   0.33939
  Beta virt. eigenvalues --    0.34590   0.35168   0.35849   0.36128   0.37114
  Beta virt. eigenvalues --    0.37743   0.38842   0.39122   0.40102   0.41060
  Beta virt. eigenvalues --    0.41274   0.41819   0.42213   0.42801   0.42966
  Beta virt. eigenvalues --    0.43831   0.44838   0.44928   0.46373   0.46943
  Beta virt. eigenvalues --    0.47579   0.49436   0.50274   0.52183   0.53115
  Beta virt. eigenvalues --    0.54443   0.55016   0.56545   0.58394   0.59924
  Beta virt. eigenvalues --    0.60651   0.63829   0.65452   0.72102   0.74402
  Beta virt. eigenvalues --    0.75940   0.76639   0.77368   0.77970   0.79299
  Beta virt. eigenvalues --    0.80878   0.81975   0.82872   0.83799   0.85034
  Beta virt. eigenvalues --    0.85475   0.86591   0.87037   0.88735   0.89221
  Beta virt. eigenvalues --    0.89788   0.91323   0.92465   0.94676   0.98758
  Beta virt. eigenvalues --    0.99810   1.00860   1.03312   1.03477   1.04797
  Beta virt. eigenvalues --    1.05633   1.05908   1.06845   1.08401   1.08806
  Beta virt. eigenvalues --    1.10410   1.11324   1.11859   1.12522   1.13594
  Beta virt. eigenvalues --    1.14216   1.16565   1.17897   1.18003   1.20833
  Beta virt. eigenvalues --    1.21972   1.22820   1.23578   1.24150   1.26246
  Beta virt. eigenvalues --    1.26625   1.27267   1.28849   1.29469   1.30532
  Beta virt. eigenvalues --    1.32307   1.34269   1.34425   1.37547   1.39205
  Beta virt. eigenvalues --    1.40676   1.41621   1.43683   1.44480   1.46430
  Beta virt. eigenvalues --    1.46836   1.47690   1.48738   1.50483   1.51852
  Beta virt. eigenvalues --    1.53996   1.57966   1.60533   1.60837   1.63009
  Beta virt. eigenvalues --    1.64982   1.66984   1.67795   1.70104   1.71556
  Beta virt. eigenvalues --    1.72440   1.74670   1.79742   1.80266   1.81532
  Beta virt. eigenvalues --    1.82252   1.84234   1.86982   1.88597   1.90807
  Beta virt. eigenvalues --    1.91525   1.93840   1.95198   1.98681   1.99096
  Beta virt. eigenvalues --    2.00055   2.00405   2.02998   2.04168   2.05170
  Beta virt. eigenvalues --    2.07311   2.08952   2.10365   2.13872   2.14584
  Beta virt. eigenvalues --    2.15446   2.15868   2.17510   2.18539   2.20679
  Beta virt. eigenvalues --    2.21992   2.23857   2.25244   2.25505   2.25630
  Beta virt. eigenvalues --    2.27983   2.30901   2.35582   2.36890   2.38948
  Beta virt. eigenvalues --    2.40368   2.41550   2.42249   2.43085   2.44380
  Beta virt. eigenvalues --    2.45537   2.46164   2.48836   2.49264   2.49937
  Beta virt. eigenvalues --    2.50764   2.52097   2.54341   2.54764   2.57412
  Beta virt. eigenvalues --    2.58927   2.59733   2.61933   2.62861   2.63574
  Beta virt. eigenvalues --    2.64335   2.64707   2.67427   2.68916   2.69334
  Beta virt. eigenvalues --    2.73252   2.73836   2.75582   2.78708   2.79907
  Beta virt. eigenvalues --    2.80993   2.82407   2.82726   2.83839   2.85334
  Beta virt. eigenvalues --    2.86033   2.87212   2.89074   2.92575   2.93937
  Beta virt. eigenvalues --    2.98021   2.99278   3.00224   3.02120   3.02512
  Beta virt. eigenvalues --    3.03114   3.04869   3.06650   3.07002   3.12693
  Beta virt. eigenvalues --    3.13155   3.18025   3.19877   3.23639   3.26120
  Beta virt. eigenvalues --    3.36412   3.38009   3.41034   3.41990   3.50005
  Beta virt. eigenvalues --    3.51184   3.52752   3.54444   3.60932   3.61431
  Beta virt. eigenvalues --    3.61910   3.63912   3.66285   3.67606   3.70787
  Beta virt. eigenvalues --    3.72931   4.03365   4.12946   4.20254   4.47518
  Beta virt. eigenvalues --    4.52062   4.55085   4.60580   4.62037   4.65846
  Beta virt. eigenvalues --    4.70182   4.73374   4.80343   4.90335   4.90697
  Beta virt. eigenvalues --    4.93517   5.02201  40.63673
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.384974  -1.903538   0.000082  -0.031783  -0.014644   0.053527
     2  C   -1.903538   8.710314  -0.137381  -0.005725  -0.020498  -0.158683
     3  C    0.000082  -0.137381   5.454545   0.420042   0.391644   0.462030
     4  H   -0.031783  -0.005725   0.420042   0.521547  -0.033144  -0.023437
     5  H   -0.014644  -0.020498   0.391644  -0.033144   0.522828  -0.030923
     6  H    0.053527  -0.158683   0.462030  -0.023437  -0.030923   0.512014
     7  N    0.459083  -0.574811  -0.007578  -0.026399  -0.008612   0.026382
     8  H   -0.034105   0.385409  -0.029985  -0.007748   0.009709  -0.009929
     9  H    0.049452  -0.133814   0.022856  -0.004522   0.001287   0.001700
    10  H    0.021220  -0.077894   0.000075  -0.001987   0.003455  -0.000286
    11  O    0.365040  -0.139235  -0.035562   0.001540  -0.006994   0.006917
    12  H   -0.003204   0.001744   0.005791  -0.000246   0.000158  -0.000082
    13  O    0.463398  -0.161277  -0.026120  -0.000120  -0.000008  -0.001637
    14  H    0.003391  -0.002495  -0.000010  -0.000002  -0.000017   0.000001
    15  C    0.028707  -0.007644   0.001073   0.000153  -0.000561   0.000206
    16  O   -0.022049   0.036710  -0.004321   0.000317   0.000291  -0.000110
    17  H    0.000734  -0.002244  -0.000493   0.000019   0.000038  -0.000055
    18  H   -0.017023   0.001395  -0.002496  -0.000018   0.000262  -0.000057
    19  H    0.000673   0.001055   0.000069   0.000008  -0.000018   0.000002
    20  C   -0.002388   0.011573   0.008541   0.000121  -0.002457   0.000410
    21  H    0.006657  -0.002317  -0.000220   0.000039   0.000045   0.000005
    22  N    0.046064  -0.032559  -0.002351   0.000483  -0.000298  -0.000109
    23  C   -0.064137   0.044213  -0.006373  -0.000317   0.001568  -0.000530
    24  H   -0.001576   0.001163   0.000003  -0.000003   0.000097   0.000001
    25  O    0.001355  -0.000434   0.000171   0.000012   0.000038   0.000005
    26  H   -0.006637   0.004740  -0.000118   0.000000   0.000057  -0.000021
    27  Cu  -0.601438   0.521493  -0.023839   0.011709   0.010859  -0.013904
    28  Cl   0.060303  -0.119879   0.010194  -0.000786  -0.000171   0.000838
               7          8          9         10         11         12
     1  C    0.459083  -0.034105   0.049452   0.021220   0.365040  -0.003204
     2  C   -0.574811   0.385409  -0.133814  -0.077894  -0.139235   0.001744
     3  C   -0.007578  -0.029985   0.022856   0.000075  -0.035562   0.005791
     4  H   -0.026399  -0.007748  -0.004522  -0.001987   0.001540  -0.000246
     5  H   -0.008612   0.009709   0.001287   0.003455  -0.006994   0.000158
     6  H    0.026382  -0.009929   0.001700  -0.000286   0.006917  -0.000082
     7  N    7.265579  -0.025724   0.358604   0.356113   0.007098   0.005315
     8  H   -0.025724   0.481889   0.004434  -0.002167  -0.005303   0.000268
     9  H    0.358604   0.004434   0.337615  -0.015630   0.002466   0.000146
    10  H    0.356113  -0.002167  -0.015630   0.330311  -0.000305   0.000341
    11  O    0.007098  -0.005303   0.002466  -0.000305   8.133538   0.233402
    12  H    0.005315   0.000268   0.000146   0.000341   0.233402   0.315800
    13  O    0.019257  -0.001406   0.000686   0.004932  -0.125323  -0.002185
    14  H   -0.000545  -0.000052   0.000145  -0.000043   0.000209   0.000358
    15  C    0.003836  -0.000692  -0.001411   0.000208  -0.000760   0.002145
    16  O   -0.009820   0.001346   0.003975  -0.001811  -0.000170  -0.000170
    17  H   -0.002810   0.000532   0.000677  -0.000405   0.000024   0.000063
    18  H   -0.000449   0.000459  -0.000229  -0.000031   0.000687  -0.004379
    19  H    0.000038  -0.000064  -0.000138   0.000012  -0.000082   0.000151
    20  C    0.022448  -0.002423   0.005730   0.002836   0.000448   0.001344
    21  H    0.004920   0.000584  -0.000031   0.000156  -0.000611   0.000025
    22  N    0.032365   0.001726   0.002958  -0.002699  -0.000860   0.000946
    23  C   -0.025147   0.002256   0.000844  -0.002850   0.000212  -0.003007
    24  H    0.000172   0.000004  -0.001652   0.000315  -0.000011  -0.000017
    25  O    0.000042  -0.000002  -0.001839   0.000187  -0.000008   0.000027
    26  H   -0.001209   0.000203   0.000053  -0.000109  -0.000029  -0.000179
    27  Cu  -0.414040   0.007237  -0.037654  -0.012540  -0.008219  -0.001060
    28  Cl   0.035665   0.001217   0.004992   0.001257   0.002929  -0.000303
              13         14         15         16         17         18
     1  C    0.463398   0.003391   0.028707  -0.022049   0.000734  -0.017023
     2  C   -0.161277  -0.002495  -0.007644   0.036710  -0.002244   0.001395
     3  C   -0.026120  -0.000010   0.001073  -0.004321  -0.000493  -0.002496
     4  H   -0.000120  -0.000002   0.000153   0.000317   0.000019  -0.000018
     5  H   -0.000008  -0.000017  -0.000561   0.000291   0.000038   0.000262
     6  H   -0.001637   0.000001   0.000206  -0.000110  -0.000055  -0.000057
     7  N    0.019257  -0.000545   0.003836  -0.009820  -0.002810  -0.000449
     8  H   -0.001406  -0.000052  -0.000692   0.001346   0.000532   0.000459
     9  H    0.000686   0.000145  -0.001411   0.003975   0.000677  -0.000229
    10  H    0.004932  -0.000043   0.000208  -0.001811  -0.000405  -0.000031
    11  O   -0.125323   0.000209  -0.000760  -0.000170   0.000024   0.000687
    12  H   -0.002185   0.000358   0.002145  -0.000170   0.000063  -0.004379
    13  O    8.221726   0.002342   0.012218  -0.015315   0.002055  -0.011009
    14  H    0.002342   0.510476   0.445775  -0.001283   0.000905  -0.046462
    15  C    0.012218   0.445775   6.094375  -0.032638  -0.005180   0.271385
    16  O   -0.015315  -0.001283  -0.032638   7.985164   0.001742   0.004888
    17  H    0.002055   0.000905  -0.005180   0.001742   0.308850   0.000091
    18  H   -0.011009  -0.046462   0.271385   0.004888   0.000091   0.572444
    19  H    0.001198  -0.013706   0.514455   0.000864  -0.000957  -0.050643
    20  C   -0.003002   0.021669   0.592107   0.441042  -0.001465  -0.136919
    21  H   -0.002132   0.001486   0.029029   0.006725  -0.018145  -0.007296
    22  N    0.012361   0.004853   0.430419   0.006587   0.326400  -0.061755
    23  C   -0.018268  -0.092066  -1.556740  -0.073066  -0.016239   0.227364
    24  H    0.000217   0.000266   0.010104  -0.004010  -0.000369  -0.001749
    25  O    0.001161   0.000111   0.005742  -0.115502   0.001236  -0.009445
    26  H   -0.002361  -0.019277  -0.139478  -0.000336  -0.003281   0.030868
    27  Cu   0.111097  -0.002944  -0.189840   0.174875  -0.015565   0.049355
    28  Cl  -0.031975   0.001766  -0.005860  -0.000794  -0.000271   0.002131
              19         20         21         22         23         24
     1  C    0.000673  -0.002388   0.006657   0.046064  -0.064137  -0.001576
     2  C    0.001055   0.011573  -0.002317  -0.032559   0.044213   0.001163
     3  C    0.000069   0.008541  -0.000220  -0.002351  -0.006373   0.000003
     4  H    0.000008   0.000121   0.000039   0.000483  -0.000317  -0.000003
     5  H   -0.000018  -0.002457   0.000045  -0.000298   0.001568   0.000097
     6  H    0.000002   0.000410   0.000005  -0.000109  -0.000530   0.000001
     7  N    0.000038   0.022448   0.004920   0.032365  -0.025147   0.000172
     8  H   -0.000064  -0.002423   0.000584   0.001726   0.002256   0.000004
     9  H   -0.000138   0.005730  -0.000031   0.002958   0.000844  -0.001652
    10  H    0.000012   0.002836   0.000156  -0.002699  -0.002850   0.000315
    11  O   -0.000082   0.000448  -0.000611  -0.000860   0.000212  -0.000011
    12  H    0.000151   0.001344   0.000025   0.000946  -0.003007  -0.000017
    13  O    0.001198  -0.003002  -0.002132   0.012361  -0.018268   0.000217
    14  H   -0.013706   0.021669   0.001486   0.004853  -0.092066   0.000266
    15  C    0.514455   0.592107   0.029029   0.430419  -1.556740   0.010104
    16  O    0.000864   0.441042   0.006725   0.006587  -0.073066  -0.004010
    17  H   -0.000957  -0.001465  -0.018145   0.326400  -0.016239  -0.000369
    18  H   -0.050643  -0.136919  -0.007296  -0.061755   0.227364  -0.001749
    19  H    0.515408   0.063272   0.003202   0.032427  -0.225780   0.000319
    20  C    0.063272   6.340473   0.049075   0.499168  -2.338910   0.009471
    21  H    0.003202   0.049075   0.338642   0.374973  -0.124686   0.000545
    22  N    0.032427   0.499168   0.374973   7.391279  -1.197959   0.004467
    23  C   -0.225780  -2.338910  -0.124686  -1.197959  10.577558  -0.021241
    24  H    0.000319   0.009471   0.000545   0.004467  -0.021241   0.310831
    25  O    0.013212   0.380267   0.000277   0.017211  -0.194947   0.246246
    26  H   -0.019847  -0.232937  -0.004316  -0.157954   0.754768  -0.002976
    27  Cu  -0.010451  -0.370703  -0.041534  -0.180621   0.484844   0.003870
    28  Cl  -0.000793  -0.039318  -0.017563   0.031173   0.039101  -0.000256
              25         26         27         28
     1  C    0.001355  -0.006637  -0.601438   0.060303
     2  C   -0.000434   0.004740   0.521493  -0.119879
     3  C    0.000171  -0.000118  -0.023839   0.010194
     4  H    0.000012   0.000000   0.011709  -0.000786
     5  H    0.000038   0.000057   0.010859  -0.000171
     6  H    0.000005  -0.000021  -0.013904   0.000838
     7  N    0.000042  -0.001209  -0.414040   0.035665
     8  H   -0.000002   0.000203   0.007237   0.001217
     9  H   -0.001839   0.000053  -0.037654   0.004992
    10  H    0.000187  -0.000109  -0.012540   0.001257
    11  O   -0.000008  -0.000029  -0.008219   0.002929
    12  H    0.000027  -0.000179  -0.001060  -0.000303
    13  O    0.001161  -0.002361   0.111097  -0.031975
    14  H    0.000111  -0.019277  -0.002944   0.001766
    15  C    0.005742  -0.139478  -0.189840  -0.005860
    16  O   -0.115502  -0.000336   0.174875  -0.000794
    17  H    0.001236  -0.003281  -0.015565  -0.000271
    18  H   -0.009445   0.030868   0.049355   0.002131
    19  H    0.013212  -0.019847  -0.010451  -0.000793
    20  C    0.380267  -0.232937  -0.370703  -0.039318
    21  H    0.000277  -0.004316  -0.041534  -0.017563
    22  N    0.017211  -0.157954  -0.180621   0.031173
    23  C   -0.194947   0.754768   0.484844   0.039101
    24  H    0.246246  -0.002976   0.003870  -0.000256
    25  O    8.089886  -0.006487  -0.001288  -0.000126
    26  H   -0.006487   0.535008   0.046547   0.000256
    27  Cu  -0.001288   0.046547  29.327294  -0.002917
    28  Cl  -0.000126   0.000256  -0.002917  17.509480
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.087980   0.103062  -0.011849   0.000368   0.003013  -0.003978
     2  C    0.103062  -0.124330   0.017368  -0.000209  -0.004283   0.004284
     3  C   -0.011849   0.017368  -0.002203   0.000224   0.000915  -0.000311
     4  H    0.000368  -0.000209   0.000224  -0.000068  -0.000009   0.000049
     5  H    0.003013  -0.004283   0.000915  -0.000009  -0.000430   0.000317
     6  H   -0.003978   0.004284  -0.000311   0.000049   0.000317   0.000415
     7  N   -0.019375   0.020202  -0.005244  -0.000232   0.000669  -0.000410
     8  H    0.006080  -0.009375   0.001878  -0.000165  -0.000219   0.000511
     9  H   -0.007294   0.008943  -0.001450   0.000085   0.000471  -0.000298
    10  H    0.000794  -0.000603  -0.000265   0.000060  -0.000064   0.000021
    11  O   -0.000028   0.000332  -0.000123   0.000012   0.000011  -0.000098
    12  H   -0.002061   0.002334  -0.000346   0.000005   0.000088  -0.000121
    13  O    0.011200  -0.011039   0.001267   0.000013  -0.000274   0.000175
    14  H   -0.000124   0.000138   0.000005   0.000001   0.000004  -0.000002
    15  C    0.000584  -0.000845   0.000186   0.000006   0.000008  -0.000011
    16  O    0.001587  -0.006076   0.001682  -0.000027  -0.000150  -0.000004
    17  H   -0.000187   0.000305  -0.000057   0.000002   0.000010  -0.000004
    18  H    0.001780  -0.001741   0.000192  -0.000004  -0.000041   0.000020
    19  H   -0.000027  -0.000026   0.000009   0.000000  -0.000003   0.000001
    20  C   -0.014520   0.016138  -0.002061   0.000044   0.000460  -0.000138
    21  H    0.000207  -0.000468   0.000060  -0.000006  -0.000013   0.000008
    22  N   -0.009218   0.011688  -0.001768   0.000018   0.000174  -0.000043
    23  C    0.010911  -0.012306   0.001644  -0.000061  -0.000365   0.000127
    24  H   -0.000013   0.000044  -0.000021   0.000001   0.000007  -0.000002
    25  O    0.000072  -0.000199   0.000039   0.000001  -0.000004  -0.000001
    26  H    0.000379  -0.000446   0.000047  -0.000002  -0.000009   0.000003
    27  Cu   0.019856  -0.020614   0.001485  -0.000129  -0.000068   0.000110
    28  Cl  -0.004905   0.003498   0.000773   0.000015  -0.000019  -0.000042
               7          8          9         10         11         12
     1  C   -0.019375   0.006080  -0.007294   0.000794  -0.000028  -0.002061
     2  C    0.020202  -0.009375   0.008943  -0.000603   0.000332   0.002334
     3  C   -0.005244   0.001878  -0.001450  -0.000265  -0.000123  -0.000346
     4  H   -0.000232  -0.000165   0.000085   0.000060   0.000012   0.000005
     5  H    0.000669  -0.000219   0.000471  -0.000064   0.000011   0.000088
     6  H   -0.000410   0.000511  -0.000298   0.000021  -0.000098  -0.000121
     7  N    0.150775   0.001342  -0.006709  -0.002526  -0.000102  -0.000297
     8  H    0.001342  -0.000661   0.000695   0.000264   0.000107   0.000146
     9  H   -0.006709   0.000695  -0.002323   0.000415  -0.000020  -0.000111
    10  H   -0.002526   0.000264   0.000415  -0.003006   0.000012   0.000026
    11  O   -0.000102   0.000107  -0.000020   0.000012  -0.000174   0.000095
    12  H   -0.000297   0.000146  -0.000111   0.000026   0.000095  -0.000171
    13  O   -0.005541  -0.000314   0.001117  -0.000195   0.000203   0.000307
    14  H   -0.000106   0.000013  -0.000005   0.000004  -0.000002  -0.000006
    15  C   -0.000981  -0.000012   0.000282  -0.000004   0.000067  -0.000036
    16  O   -0.019355  -0.000120   0.003002   0.000253   0.000153   0.000078
    17  H    0.000035   0.000036  -0.000092   0.000025  -0.000005  -0.000005
    18  H    0.000475  -0.000084   0.000148  -0.000016  -0.000017   0.000107
    19  H   -0.000032  -0.000003   0.000014  -0.000001   0.000005   0.000002
    20  C   -0.000096   0.000710  -0.003423   0.000368  -0.000005  -0.000388
    21  H   -0.000206  -0.000065   0.000093   0.000012   0.000037   0.000016
    22  N    0.009500   0.000436  -0.002247  -0.000046  -0.000138  -0.000281
    23  C    0.001421  -0.000652   0.002520  -0.000185  -0.000034   0.000343
    24  H    0.000059   0.000004  -0.000038   0.000007   0.000000   0.000000
    25  O   -0.000306   0.000001   0.000161  -0.000004   0.000002   0.000003
    26  H   -0.000006  -0.000023   0.000100  -0.000007   0.000006   0.000013
    27  Cu  -0.022864  -0.000085   0.002609   0.001628  -0.000363   0.000158
    28  Cl  -0.017890   0.000182   0.000677  -0.000130   0.000059   0.000021
              13         14         15         16         17         18
     1  C    0.011200  -0.000124   0.000584   0.001587  -0.000187   0.001780
     2  C   -0.011039   0.000138  -0.000845  -0.006076   0.000305  -0.001741
     3  C    0.001267   0.000005   0.000186   0.001682  -0.000057   0.000192
     4  H    0.000013   0.000001   0.000006  -0.000027   0.000002  -0.000004
     5  H   -0.000274   0.000004   0.000008  -0.000150   0.000010  -0.000041
     6  H    0.000175  -0.000002  -0.000011  -0.000004  -0.000004   0.000020
     7  N   -0.005541  -0.000106  -0.000981  -0.019355   0.000035   0.000475
     8  H   -0.000314   0.000013  -0.000012  -0.000120   0.000036  -0.000084
     9  H    0.001117  -0.000005   0.000282   0.003002  -0.000092   0.000148
    10  H   -0.000195   0.000004  -0.000004   0.000253   0.000025  -0.000016
    11  O    0.000203  -0.000002   0.000067   0.000153  -0.000005  -0.000017
    12  H    0.000307  -0.000006  -0.000036   0.000078  -0.000005   0.000107
    13  O    0.003164   0.000076   0.001109   0.003652   0.000083  -0.000670
    14  H    0.000076  -0.000204   0.000612   0.000543  -0.000100   0.000071
    15  C    0.001109   0.000612  -0.003245   0.005135   0.000068  -0.000388
    16  O    0.003652   0.000543   0.005135   0.068199   0.000949  -0.001286
    17  H    0.000083  -0.000100   0.000068   0.000949  -0.002844   0.000125
    18  H   -0.000670   0.000071  -0.000388  -0.001286   0.000125  -0.000802
    19  H    0.000025   0.000174   0.000706  -0.000073   0.000040  -0.000029
    20  C    0.003814  -0.001667  -0.002073   0.015477  -0.002807   0.005791
    21  H    0.000200   0.000287   0.000032  -0.000809   0.000575  -0.000185
    22  N   -0.002172  -0.000511   0.000398  -0.013289  -0.004321   0.003088
    23  C   -0.004551   0.000521   0.003281  -0.023218   0.002719  -0.004508
    24  H    0.000016  -0.000023  -0.000167   0.000186  -0.000014   0.000026
    25  O    0.000088   0.000093   0.000680   0.000833   0.000070  -0.000164
    26  H   -0.000060   0.000116  -0.001103  -0.001415   0.000404  -0.000400
    27  Cu  -0.003542  -0.000055  -0.006254  -0.016116   0.001168  -0.001078
    28  Cl   0.002095   0.000173   0.001786   0.003644   0.000539  -0.000267
              19         20         21         22         23         24
     1  C   -0.000027  -0.014520   0.000207  -0.009218   0.010911  -0.000013
     2  C   -0.000026   0.016138  -0.000468   0.011688  -0.012306   0.000044
     3  C    0.000009  -0.002061   0.000060  -0.001768   0.001644  -0.000021
     4  H    0.000000   0.000044  -0.000006   0.000018  -0.000061   0.000001
     5  H   -0.000003   0.000460  -0.000013   0.000174  -0.000365   0.000007
     6  H    0.000001  -0.000138   0.000008  -0.000043   0.000127  -0.000002
     7  N   -0.000032  -0.000096  -0.000206   0.009500   0.001421   0.000059
     8  H   -0.000003   0.000710  -0.000065   0.000436  -0.000652   0.000004
     9  H    0.000014  -0.003423   0.000093  -0.002247   0.002520  -0.000038
    10  H   -0.000001   0.000368   0.000012  -0.000046  -0.000185   0.000007
    11  O    0.000005  -0.000005   0.000037  -0.000138  -0.000034   0.000000
    12  H    0.000002  -0.000388   0.000016  -0.000281   0.000343   0.000000
    13  O    0.000025   0.003814   0.000200  -0.002172  -0.004551   0.000016
    14  H    0.000174  -0.001667   0.000287  -0.000511   0.000521  -0.000023
    15  C    0.000706  -0.002073   0.000032   0.000398   0.003281  -0.000167
    16  O   -0.000073   0.015477  -0.000809  -0.013289  -0.023218   0.000186
    17  H    0.000040  -0.002807   0.000575  -0.004321   0.002719  -0.000014
    18  H   -0.000029   0.005791  -0.000185   0.003088  -0.004508   0.000026
    19  H    0.000033   0.000127  -0.000104   0.000172  -0.001047   0.000023
    20  C    0.000127  -0.098319   0.002483  -0.038653   0.094668  -0.000839
    21  H   -0.000104   0.002483  -0.003169  -0.000722  -0.002739   0.000027
    22  N    0.000172  -0.038653  -0.000722   0.122408   0.031150  -0.000152
    23  C   -0.001047   0.094668  -0.002739   0.031150  -0.089040   0.000875
    24  H    0.000023  -0.000839   0.000027  -0.000152   0.000875  -0.000195
    25  O   -0.000026   0.001447  -0.000061   0.000235  -0.002853   0.000187
    26  H   -0.000120   0.009652  -0.000383   0.001470  -0.006224   0.000099
    27  Cu   0.000198   0.015690   0.002348  -0.022049  -0.001993  -0.000082
    28  Cl  -0.000006   0.000239  -0.000556  -0.010308  -0.004603  -0.000023
              25         26         27         28
     1  C    0.000072   0.000379   0.019856  -0.004905
     2  C   -0.000199  -0.000446  -0.020614   0.003498
     3  C    0.000039   0.000047   0.001485   0.000773
     4  H    0.000001  -0.000002  -0.000129   0.000015
     5  H   -0.000004  -0.000009  -0.000068  -0.000019
     6  H   -0.000001   0.000003   0.000110  -0.000042
     7  N   -0.000306  -0.000006  -0.022864  -0.017890
     8  H    0.000001  -0.000023  -0.000085   0.000182
     9  H    0.000161   0.000100   0.002609   0.000677
    10  H   -0.000004  -0.000007   0.001628  -0.000130
    11  O    0.000002   0.000006  -0.000363   0.000059
    12  H    0.000003   0.000013   0.000158   0.000021
    13  O    0.000088  -0.000060  -0.003542   0.002095
    14  H    0.000093   0.000116  -0.000055   0.000173
    15  C    0.000680  -0.001103  -0.006254   0.001786
    16  O    0.000833  -0.001415  -0.016116   0.003644
    17  H    0.000070   0.000404   0.001168   0.000539
    18  H   -0.000164  -0.000400  -0.001078  -0.000267
    19  H   -0.000026  -0.000120   0.000198  -0.000006
    20  C    0.001447   0.009652   0.015690   0.000239
    21  H   -0.000061  -0.000383   0.002348  -0.000556
    22  N    0.000235   0.001470  -0.022049  -0.010308
    23  C   -0.002853  -0.006224  -0.001993  -0.004603
    24  H    0.000187   0.000099  -0.000082  -0.000023
    25  O    0.002226  -0.000414  -0.001462   0.000047
    26  H   -0.000414   0.000583  -0.000907  -0.000193
    27  Cu  -0.001462  -0.000907   0.797256   0.008571
    28  Cl   0.000047  -0.000193   0.008571   0.097488
 Mulliken charges and spin densities:
               1          2
     1  C    0.757860  -0.001665
     2  C   -0.239381  -0.004225
     3  C   -0.500273   0.002075
     4  H    0.180246  -0.000007
     5  H    0.176006   0.000195
     6  H    0.175724   0.000576
     7  N   -0.499771   0.082197
     8  H    0.222325   0.000624
     9  H    0.398299  -0.002679
    10  H    0.397338  -0.003162
    11  O   -0.431041  -0.000008
    12  H    0.446807  -0.000083
    13  O   -0.450509   0.000246
    14  H    0.185149   0.000023
    15  C   -0.501134  -0.000179
    16  O   -0.383130   0.023433
    17  H    0.424114  -0.003284
    18  H    0.188630   0.000141
    19  H    0.176114   0.000032
    20  C    0.680526   0.002117
    21  H    0.402464  -0.003103
    22  N   -0.578695   0.074819
    23  C   -0.170465  -0.004201
    24  H    0.445769  -0.000011
    25  O   -0.427109   0.000690
    26  H    0.225049   0.001160
    27  Cu   0.179377   0.753414
    28  Cl  -0.480289   0.080866
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.757860  -0.001665
     2  C   -0.017056  -0.003601
     3  C    0.031703   0.002839
     7  N    0.295865   0.076356
    11  O    0.015766  -0.000090
    13  O   -0.450509   0.000246
    15  C    0.048760   0.000017
    16  O   -0.383130   0.023433
    20  C    0.680526   0.002117
    22  N    0.247883   0.068432
    23  C    0.054584  -0.003041
    25  O    0.018660   0.000679
    27  Cu   0.179377   0.753414
    28  Cl  -0.480289   0.080866
 APT charges:
               1
     1  C    1.554150
     2  C    0.289214
     3  C    0.038425
     4  H    0.008362
     5  H    0.000006
     6  H    0.021322
     7  N   -0.680355
     8  H    0.036272
     9  H    0.241940
    10  H    0.258290
    11  O   -0.960922
    12  H    0.420439
    13  O   -1.182650
    14  H    0.013606
    15  C    0.034300
    16  O   -1.203116
    17  H    0.250621
    18  H    0.033485
    19  H    0.034385
    20  C    1.594650
    21  H    0.257831
    22  N   -0.677930
    23  C    0.270385
    24  H    0.436376
    25  O   -0.970488
    26  H    0.009572
    27  Cu   1.777810
    28  Cl  -0.905981
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.554150
     2  C    0.325487
     3  C    0.068115
     7  N   -0.180126
    11  O   -0.540483
    13  O   -1.182650
    15  C    0.115776
    16  O   -1.203116
    20  C    1.594650
    22  N   -0.169477
    23  C    0.279957
    25  O   -0.534112
    27  Cu   1.777810
    28  Cl  -0.905981
 Electronic spatial extent (au):  <R**2>=           3788.5847
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.2428    Y=             -7.8580    Z=             -2.1494  Tot=              9.1853
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -55.8953   YY=           -101.2915   ZZ=            -74.9440
   XY=            -10.1081   XZ=             -4.3598   YZ=             -0.2994
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             21.4816   YY=            -23.9145   ZZ=              2.4329
   XY=            -10.1081   XZ=             -4.3598   YZ=             -0.2994
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -32.5183  YYY=            -73.8133  ZZZ=             -6.9890  XYY=            -36.4392
  XXY=             -8.3453  XXZ=            -13.4774  XZZ=             -3.4454  YZZ=            -25.1715
  YYZ=            -11.3255  XYZ=            -23.9904
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2514.6835 YYYY=          -1384.9619 ZZZZ=           -561.0355 XXXY=            -33.3401
 XXXZ=            -28.2343 YYYX=            -51.9334 YYYZ=             -5.4712 ZZZX=             65.9440
 ZZZY=            -23.0814 XXYY=           -611.1631 XXZZ=           -458.1602 YYZZ=           -252.3726
 XXYZ=             21.5264 YYXZ=             50.9733 ZZXY=              0.0807
 N-N= 1.581593829108D+03 E-N=-9.670354893438D+03  KE= 2.739213179689D+03
  Exact polarizability: 170.434   4.358 153.194  -5.803   2.662 142.878
 Approx polarizability: 147.026   3.824 133.757  -3.281   1.711 128.287
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00004       0.04548       0.01623       0.01517
     2  C(13)             -0.00222      -2.49245      -0.88937      -0.83139
     3  C(13)              0.00206       2.32115       0.82824       0.77425
     4  H(1)               0.00004       0.19659       0.07015       0.06557
     5  H(1)              -0.00003      -0.12982      -0.04632      -0.04330
     6  H(1)               0.00041       1.81387       0.64723       0.60504
     7  N(14)              0.07100      22.94083       8.18586       7.65224
     8  H(1)               0.00006       0.25321       0.09035       0.08446
     9  H(1)              -0.00098      -4.36220      -1.55654      -1.45507
    10  H(1)              -0.00151      -6.76026      -2.41223      -2.25498
    11  O(17)             -0.00031       0.18939       0.06758       0.06317
    12  H(1)               0.00002       0.07407       0.02643       0.02471
    13  O(17)              0.00306      -1.85322      -0.66127      -0.61817
    14  H(1)               0.00003       0.11348       0.04049       0.03785
    15  C(13)             -0.00005      -0.05426      -0.01936      -0.01810
    16  O(17)              0.05354     -32.45589     -11.58107     -10.82612
    17  H(1)              -0.00148      -6.63593      -2.36787      -2.21351
    18  H(1)              -0.00003      -0.12090      -0.04314      -0.04033
    19  H(1)               0.00006       0.26529       0.09466       0.08849
    20  C(13)             -0.00226      -2.53735      -0.90539      -0.84637
    21  H(1)              -0.00138      -6.18491      -2.20693      -2.06307
    22  N(14)              0.06817      22.02719       7.85985       7.34748
    23  C(13)             -0.00194      -2.18230      -0.77870      -0.72794
    24  H(1)              -0.00001      -0.03700      -0.01320      -0.01234
    25  O(17)              0.00006      -0.03523      -0.01257      -0.01175
    26  H(1)               0.00065       2.92290       1.04296       0.97498
    27  Cu(63)             0.01774      21.04250       7.50849       7.01902
    28  Cl(35)             0.05218      22.88084       8.16445       7.63223
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002068     -0.001028     -0.001041
     2   Atom        0.008011     -0.002981     -0.005029
     3   Atom        0.003061      0.000115     -0.003176
     4   Atom        0.002266     -0.001238     -0.001028
     5   Atom        0.000603      0.001051     -0.001653
     6   Atom        0.001533     -0.000478     -0.001056
     7   Atom        0.064391     -0.044011     -0.020380
     8   Atom        0.007663     -0.004102     -0.003561
     9   Atom       -0.001729      0.001229      0.000501
    10   Atom        0.004469     -0.005392      0.000923
    11   Atom        0.001570     -0.000898     -0.000672
    12   Atom       -0.000320      0.000081      0.000239
    13   Atom       -0.005197      0.000174      0.005023
    14   Atom        0.000579     -0.001308      0.000729
    15   Atom        0.000838     -0.000135     -0.000703
    16   Atom       -0.005599      0.027563     -0.021964
    17   Atom        0.008644      0.001673     -0.010318
    18   Atom       -0.001234      0.000586      0.000648
    19   Atom        0.000776      0.000035     -0.000811
    20   Atom        0.006750     -0.004944     -0.001806
    21   Atom       -0.000334     -0.011696      0.012030
    22   Atom        0.102338     -0.068080     -0.034258
    23   Atom        0.007373     -0.002083     -0.005290
    24   Atom        0.000371      0.000705     -0.001075
    25   Atom        0.006486     -0.001136     -0.005350
    26   Atom        0.005352     -0.002312     -0.003040
    27   Atom        1.938746     -0.271410     -1.667336
    28   Atom       -0.150678      0.364044     -0.213366
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.005945      0.003229     -0.005173
     2   Atom       -0.006602      0.001326     -0.000918
     3   Atom       -0.004537     -0.000924      0.000513
     4   Atom       -0.001438     -0.001542      0.000445
     5   Atom       -0.002418     -0.000650      0.000787
     6   Atom       -0.001501      0.000284     -0.000049
     7   Atom       -0.071323     -0.093554      0.046292
     8   Atom       -0.000946      0.002058      0.000297
     9   Atom       -0.004156     -0.006874      0.015373
    10   Atom        0.002973     -0.016132     -0.005308
    11   Atom       -0.002272      0.001427     -0.001759
    12   Atom       -0.001359      0.001388     -0.001648
    13   Atom       -0.011884      0.014570     -0.017196
    14   Atom        0.001139     -0.002558     -0.001226
    15   Atom        0.002623     -0.003007     -0.002116
    16   Atom        0.085874      0.069698      0.071959
    17   Atom       -0.014394     -0.003441     -0.001980
    18   Atom        0.002684     -0.002906     -0.003942
    19   Atom        0.001862     -0.001284     -0.001051
    20   Atom        0.009124     -0.003332      0.006254
    21   Atom       -0.003044     -0.010061      0.006940
    22   Atom       -0.037191     -0.085424      0.017569
    23   Atom        0.006971     -0.002130      0.001769
    24   Atom        0.002503      0.001327      0.001915
    25   Atom        0.010851     -0.004253      0.000353
    26   Atom        0.001085     -0.000791      0.000270
    27   Atom        0.224865     -2.174216      2.168430
    28   Atom        0.232293      0.048853      0.124458
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0069    -0.928    -0.331    -0.310  0.3402  0.7906  0.5090
     1 C(13)  Bbb    -0.0029    -0.383    -0.137    -0.128 -0.6761 -0.1706  0.7168
              Bcc     0.0098     1.311     0.468     0.437  0.6536 -0.5880  0.4765
 
              Baa    -0.0061    -0.825    -0.294    -0.275  0.3868  0.8830  0.2661
     2 C(13)  Bbb    -0.0051    -0.686    -0.245    -0.229 -0.1985 -0.2020  0.9590
              Bcc     0.0113     1.511     0.539     0.504  0.9006 -0.4237  0.0972
 
              Baa    -0.0034    -0.453    -0.162    -0.151  0.3972  0.3946  0.8286
     3 C(13)  Bbb    -0.0031    -0.416    -0.148    -0.139  0.4406  0.7100 -0.5494
              Bcc     0.0065     0.868     0.310     0.290  0.8051 -0.5833 -0.1081
 
              Baa    -0.0018    -0.960    -0.343    -0.320  0.4408  0.7906  0.4250
     4 H(1)   Bbb    -0.0016    -0.835    -0.298    -0.278  0.1392 -0.5280  0.8377
              Bcc     0.0034     1.795     0.641     0.599  0.8867 -0.3101 -0.3428
 
              Baa    -0.0019    -0.995    -0.355    -0.332 -0.0059 -0.2650  0.9642
     5 H(1)   Bbb    -0.0016    -0.850    -0.303    -0.283  0.7519  0.6345  0.1790
              Bcc     0.0035     1.845     0.658     0.615 -0.6593  0.7260  0.1955
 
              Baa    -0.0013    -0.701    -0.250    -0.234  0.4633  0.8111 -0.3570
     6 H(1)   Bbb    -0.0010    -0.556    -0.199    -0.186  0.1021  0.3513  0.9307
              Bcc     0.0024     1.257     0.449     0.419  0.8803 -0.4676  0.0800
 
              Baa    -0.0807    -3.114    -1.111    -1.039  0.4768 -0.1628  0.8638
     7 N(14)  Bbb    -0.0794    -3.062    -1.092    -1.021  0.4137  0.9086 -0.0570
              Bcc     0.1601     6.176     2.204     2.060  0.7756 -0.3845 -0.5006
 
              Baa    -0.0045    -2.410    -0.860    -0.804  0.1613  0.7897 -0.5918
     8 H(1)   Bbb    -0.0036    -1.907    -0.680    -0.636 -0.0929  0.6092  0.7876
              Bcc     0.0081     4.317     1.541     1.440  0.9825 -0.0721  0.1717
 
              Baa    -0.0149    -7.936    -2.832    -2.647  0.1768 -0.6554  0.7343
     9 H(1)   Bbb    -0.0043    -2.283    -0.815    -0.762  0.9197  0.3758  0.1140
              Bcc     0.0192    10.220     3.647     3.409 -0.3506  0.6552  0.6692
 
              Baa    -0.0140    -7.491    -2.673    -2.499  0.6133  0.2492  0.7495
    10 H(1)   Bbb    -0.0062    -3.300    -1.177    -1.101 -0.3296  0.9431 -0.0439
              Bcc     0.0202    10.791     3.850     3.599  0.7178  0.2202 -0.6605
 
              Baa    -0.0027     0.198     0.071     0.066  0.2595  0.8160  0.5165
    11 O(17)  Bbb    -0.0012     0.086     0.031     0.029 -0.6105 -0.2758  0.7425
              Bcc     0.0039    -0.284    -0.101    -0.095  0.7483 -0.5080  0.4266
 
              Baa    -0.0015    -0.803    -0.286    -0.268  0.4761  0.7962  0.3735
    12 H(1)   Bbb    -0.0015    -0.776    -0.277    -0.259  0.7168 -0.1052 -0.6893
              Bcc     0.0030     1.579     0.564     0.527  0.5095 -0.5959  0.6208
 
              Baa    -0.0156     1.126     0.402     0.376  0.7418 -0.1531 -0.6529
    13 O(17)  Bbb    -0.0144     1.044     0.373     0.348  0.4772  0.8045  0.3536
              Bcc     0.0300    -2.171    -0.775    -0.724  0.4711 -0.5739  0.6699
 
              Baa    -0.0019    -1.027    -0.366    -0.342  0.5295  0.4507  0.7187
    14 H(1)   Bbb    -0.0018    -0.982    -0.350    -0.328 -0.5328  0.8359 -0.1317
              Bcc     0.0038     2.009     0.717     0.670 -0.6601 -0.3132  0.6827
 
              Baa    -0.0030    -0.408    -0.146    -0.136  0.5865  0.0588  0.8078
    15 C(13)  Bbb    -0.0022    -0.299    -0.107    -0.100 -0.4580  0.8467  0.2709
              Bcc     0.0053     0.707     0.252     0.236  0.6680  0.5289 -0.5235
 
              Baa    -0.0844     6.110     2.180     2.038  0.7378 -0.1417 -0.6600
    16 O(17)  Bbb    -0.0705     5.100     1.820     1.701 -0.3662  0.7374 -0.5676
              Bcc     0.1549   -11.209    -4.000    -3.739  0.5671  0.6605  0.4922
 
              Baa    -0.0137    -7.320    -2.612    -2.442  0.4404  0.5071  0.7408
    17 H(1)   Bbb    -0.0063    -3.374    -1.204    -1.125 -0.4289 -0.6061  0.6698
              Bcc     0.0200    10.693     3.816     3.567  0.7887 -0.6127 -0.0494
 
              Baa    -0.0034    -1.822    -0.650    -0.608  0.5193  0.3971  0.7567
    18 H(1)   Bbb    -0.0031    -1.680    -0.599    -0.560  0.7251 -0.6734 -0.1443
              Bcc     0.0066     3.502     1.250     1.168 -0.4523 -0.6236  0.6376
 
              Baa    -0.0015    -0.816    -0.291    -0.272  0.3336  0.2193  0.9169
    19 H(1)   Bbb    -0.0015    -0.796    -0.284    -0.266 -0.6208  0.7830  0.0386
              Bcc     0.0030     1.612     0.575     0.538  0.7095  0.5821 -0.3973
 
              Baa    -0.0140    -1.884    -0.672    -0.628 -0.4139  0.7599 -0.5013
    20 C(13)  Bbb     0.0023     0.308     0.110     0.103 -0.2467  0.4364  0.8653
              Bcc     0.0117     1.575     0.562     0.526  0.8763  0.4818  0.0069
 
              Baa    -0.0136    -7.249    -2.587    -2.418  0.0331  0.9679 -0.2492
    21 H(1)   Bbb    -0.0059    -3.146    -1.122    -1.049  0.8828  0.0886  0.4612
              Bcc     0.0195    10.395     3.709     3.467 -0.4685  0.2353  0.8516
 
              Baa    -0.0759    -2.928    -1.045    -0.977  0.3331  0.8915  0.3070
    22 N(14)  Bbb    -0.0752    -2.900    -1.035    -0.967  0.3229 -0.4138  0.8512
              Bcc     0.1511     5.829     2.080     1.944  0.8859 -0.1844 -0.4257
 
              Baa    -0.0081    -1.091    -0.389    -0.364  0.3773 -0.6326  0.6764
    23 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.135 -0.2687  0.6242  0.7336
              Bcc     0.0111     1.495     0.533     0.499  0.8862  0.4586 -0.0655
 
              Baa    -0.0024    -1.257    -0.449    -0.419  0.2505 -0.6523  0.7154
    24 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307  0.7547 -0.3313 -0.5663
              Bcc     0.0041     2.177     0.777     0.726  0.6064  0.6818  0.4093
 
              Baa    -0.0104     0.756     0.270     0.252 -0.5518  0.6625 -0.5066
    25 O(17)  Bbb    -0.0043     0.309     0.110     0.103 -0.1730  0.5033  0.8466
              Bcc     0.0147    -1.065    -0.380    -0.355  0.8158  0.5548 -0.1632
 
              Baa    -0.0033    -1.749    -0.624    -0.583  0.1338 -0.4037  0.9051
    26 H(1)   Bbb    -0.0023    -1.222    -0.436    -0.408 -0.0854  0.9052  0.4163
              Bcc     0.0056     2.970     1.060     0.991  0.9873  0.1330 -0.0866
 
              Baa    -3.8859  -550.169  -196.314  -183.517  0.3194 -0.5020  0.8037
    27 Cu(63) Bbb     0.7342   103.950    37.092    34.674  0.4525  0.8260  0.3361
              Bcc     3.1517   446.219   159.222   148.843  0.8326 -0.2563 -0.4910
 
              Baa    -0.2406   -12.592    -4.493    -4.200  0.8219 -0.2065 -0.5309
    28 Cl(35) Bbb    -0.2386   -12.487    -4.456    -4.165  0.4473 -0.3430  0.8260
              Bcc     0.4792    25.079     8.949     8.366  0.3527  0.9164  0.1896
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 12:55:59 2021, MaxMem=  4294967296 cpu:        20.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.66924062D+00-3.09156408D+00-8.45645243D-01
 Polarizability= 1.70434028D+02 4.35844397D+00 1.53193740D+02
                -5.80338252D+00 2.66194913D+00 1.42878049D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -23.7741   -9.2568   -0.0065   -0.0060   -0.0055    5.7744
 Low frequencies ---   27.5085   31.8700   45.7605
 Diagonal vibrational polarizability:
      254.6409348     230.3075856     350.8803680
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     27.4396                28.9180                45.0358
 Red. masses --      6.3894                 4.1644                 5.5223
 Frc consts  --      0.0028                 0.0021                 0.0066
 IR Inten    --      1.3458                 9.9810                13.0443
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.11   0.05    -0.06  -0.01   0.03    -0.05   0.04   0.00
     2   6     0.02   0.02  -0.04    -0.02  -0.03   0.05    -0.04   0.02  -0.02
     3   6     0.01  -0.01   0.00    -0.02  -0.05   0.08    -0.04   0.00   0.02
     4   1    -0.05  -0.08  -0.08     0.02  -0.07   0.10    -0.03  -0.03   0.01
     5   1     0.02  -0.06   0.12    -0.03  -0.04   0.07    -0.03  -0.01   0.05
     6   1     0.06   0.08  -0.02    -0.05  -0.07   0.11    -0.04   0.02   0.04
     7   7    -0.04  -0.09  -0.03     0.01  -0.01   0.02    -0.04  -0.02  -0.04
     8   1     0.01   0.07  -0.15    -0.01  -0.04   0.06    -0.05   0.03  -0.04
     9   1    -0.04  -0.15   0.05     0.01  -0.01   0.02    -0.04  -0.04  -0.01
    10   1    -0.10  -0.13  -0.11     0.04  -0.02   0.03    -0.04  -0.04  -0.06
    11   8     0.19   0.30   0.12    -0.10  -0.02   0.06    -0.02   0.13   0.05
    12   1     0.24   0.35   0.17    -0.13  -0.01   0.05    -0.03   0.14   0.06
    13   8     0.08   0.02   0.04    -0.07   0.01   0.00    -0.06  -0.01  -0.04
    14   1    -0.01  -0.15  -0.01     0.36  -0.29   0.10     0.30   0.05   0.05
    15   6    -0.06  -0.09  -0.07     0.29  -0.20   0.01     0.27   0.05   0.04
    16   8    -0.08   0.02  -0.03    -0.04   0.09  -0.08    -0.04   0.01  -0.06
    17   1     0.06   0.00   0.17    -0.02  -0.05   0.12    -0.13  -0.01  -0.33
    18   1    -0.08  -0.17  -0.12     0.33  -0.16  -0.15     0.34   0.19  -0.05
    19   1    -0.12  -0.04  -0.12     0.31  -0.22   0.02     0.36  -0.04   0.16
    20   6    -0.10   0.08  -0.06    -0.01   0.04  -0.02    -0.01  -0.03  -0.01
    21   1     0.07  -0.15   0.10     0.08  -0.07   0.08    -0.13   0.27  -0.20
    22   7     0.03  -0.06   0.08     0.04  -0.05   0.08    -0.08   0.09  -0.17
    23   6    -0.04   0.01   0.01     0.08  -0.09   0.09     0.02  -0.01  -0.01
    24   1    -0.20   0.23  -0.18    -0.09   0.16  -0.11     0.01  -0.10   0.07
    25   8    -0.17   0.20  -0.14    -0.04   0.09  -0.04     0.01  -0.09   0.06
    26   1    -0.02   0.08   0.06     0.04  -0.13   0.25    -0.04  -0.14   0.09
    27  29    -0.01  -0.07   0.00     0.01   0.02  -0.01    -0.04   0.02  -0.06
    28  17     0.05  -0.10   0.01    -0.03   0.05  -0.10     0.11  -0.11   0.18
                      4                      5                      6
                      A                      A                      A
 Frequencies --     50.9594                67.4249                99.0805
 Red. masses --      3.8139                 4.6293                10.1358
 Frc consts  --      0.0058                 0.0124                 0.0586
 IR Inten    --      3.0426                 1.2188                15.5195
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.04  -0.01     0.08  -0.03   0.02    -0.02   0.11   0.05
     2   6     0.01   0.10   0.07     0.03  -0.01   0.01    -0.08   0.06  -0.01
     3   6     0.21   0.28   0.11     0.02   0.02  -0.04     0.00   0.13   0.02
     4   1     0.21   0.39   0.18    -0.03   0.04  -0.06    -0.09   0.12  -0.03
     5   1     0.38   0.22   0.03     0.03   0.01  -0.03     0.09   0.05   0.10
     6   1     0.19   0.37   0.17     0.06   0.02  -0.08     0.06   0.27   0.01
     7   7     0.02  -0.02   0.01    -0.01  -0.01   0.05    -0.13  -0.07  -0.01
     8   1    -0.15   0.16   0.15     0.03  -0.01   0.00    -0.16   0.13  -0.06
     9   1     0.09  -0.06   0.03    -0.01   0.00   0.05    -0.13  -0.14   0.08
    10   1    -0.01  -0.02  -0.01    -0.04   0.01   0.06    -0.17  -0.12  -0.10
    11   8    -0.03  -0.07  -0.03     0.08  -0.11  -0.06    -0.09  -0.20  -0.15
    12   1    -0.06  -0.15  -0.08     0.11  -0.12  -0.04    -0.04  -0.13  -0.10
    13   8    -0.04  -0.11  -0.06     0.11   0.04   0.11     0.09   0.41   0.28
    14   1     0.04   0.06   0.05     0.21   0.07   0.00    -0.08  -0.19  -0.03
    15   6     0.00   0.04   0.04     0.19   0.08  -0.01    -0.04  -0.14  -0.05
    16   8    -0.07  -0.01   0.00     0.01  -0.10   0.06     0.02   0.01   0.02
    17   1     0.04   0.02   0.01    -0.07  -0.01  -0.44    -0.14  -0.04   0.11
    18   1     0.00   0.02   0.01     0.26   0.21  -0.09    -0.03  -0.11  -0.03
    19   1    -0.03   0.06   0.06     0.27   0.00   0.09     0.00  -0.16  -0.10
    20   6    -0.06   0.03   0.03    -0.05   0.01  -0.04     0.01  -0.04  -0.02
    21   1     0.06   0.02   0.00    -0.26   0.35  -0.21    -0.09  -0.11   0.06
    22   7     0.03   0.01   0.01    -0.10   0.10  -0.18    -0.09  -0.05   0.05
    23   6    -0.01   0.04   0.04    -0.03   0.03  -0.05    -0.04  -0.09  -0.01
    24   1    -0.13   0.04   0.04    -0.09   0.07  -0.09     0.10  -0.02  -0.07
    25   8    -0.10   0.05   0.05    -0.10   0.11  -0.11     0.06  -0.06  -0.07
    26   1     0.00   0.06   0.06    -0.08  -0.07   0.04    -0.05  -0.12  -0.02
    27  29    -0.01  -0.04  -0.03    -0.01  -0.05   0.08    -0.07   0.03   0.01
    28  17     0.04  -0.05  -0.04    -0.09   0.02  -0.03     0.25  -0.09  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    112.8361               132.6981               153.3369
 Red. masses --     10.4472                 9.8446                 5.5416
 Frc consts  --      0.0784                 0.1021                 0.0768
 IR Inten    --     12.8111                 4.1443                16.6928
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.10   0.01     0.11  -0.05   0.06    -0.02   0.09  -0.03
     2   6     0.08   0.00  -0.01     0.04  -0.07   0.01     0.05   0.08   0.00
     3   6     0.07  -0.08   0.09     0.09  -0.02   0.02    -0.05  -0.01  -0.04
     4   1     0.14  -0.14   0.08    -0.01  -0.04  -0.04     0.07   0.01   0.04
     5   1     0.06  -0.08   0.12     0.17  -0.10   0.13    -0.17   0.11  -0.16
     6   1     0.03  -0.07   0.14     0.16   0.12   0.00    -0.13  -0.20  -0.02
     7   7     0.13   0.00  -0.09    -0.03  -0.18   0.04     0.11   0.22   0.01
     8   1     0.10  -0.01  -0.03    -0.02  -0.01  -0.05     0.14   0.00   0.05
     9   1     0.20   0.00  -0.12    -0.08  -0.26   0.16     0.23   0.35  -0.21
    10   1     0.17   0.00  -0.06    -0.07  -0.27  -0.09     0.09   0.42   0.24
    11   8    -0.12  -0.12  -0.06     0.13  -0.11  -0.01    -0.11   0.05   0.00
    12   1    -0.15  -0.03  -0.04     0.18  -0.09   0.02    -0.17   0.06  -0.03
    13   8     0.07   0.36   0.08     0.14   0.02   0.14    -0.03   0.14  -0.07
    14   1     0.07   0.08   0.06     0.02   0.04  -0.03     0.06   0.03  -0.01
    15   6    -0.01   0.03   0.06    -0.02   0.05  -0.05    -0.02   0.00  -0.02
    16   8    -0.03  -0.13   0.02    -0.21   0.41  -0.34    -0.14   0.02  -0.15
    17   1     0.15   0.01   0.18     0.05   0.04  -0.07     0.09  -0.06  -0.18
    18   1    -0.04  -0.07   0.04    -0.03   0.01  -0.07    -0.03  -0.06  -0.06
    19   1    -0.10   0.10   0.08    -0.05   0.07  -0.05    -0.08   0.05   0.01
    20   6    -0.04  -0.01   0.04    -0.06   0.11  -0.08    -0.08  -0.02  -0.04
    21   1     0.34  -0.17   0.02    -0.03   0.07  -0.02    -0.07   0.06  -0.06
    22   7     0.15  -0.06   0.02     0.00   0.04  -0.02     0.02  -0.04  -0.06
    23   6     0.06   0.03   0.05    -0.01   0.07  -0.03    -0.01  -0.01  -0.03
    24   1    -0.23   0.07   0.03     0.07  -0.12   0.13    -0.15  -0.10   0.07
    25   8    -0.15   0.11   0.05     0.10  -0.18   0.19    -0.10  -0.09   0.09
    26   1     0.09   0.11   0.07    -0.01   0.08  -0.01    -0.01   0.03   0.00
    27  29     0.05  -0.04  -0.17     0.00  -0.02   0.00     0.06  -0.10   0.10
    28  17    -0.19  -0.01   0.20    -0.12   0.01   0.02     0.07  -0.01  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    179.6091               200.8840               220.9105
 Red. masses --      4.6554                 6.4562                 4.1766
 Frc consts  --      0.0885                 0.1535                 0.1201
 IR Inten    --     14.8112                 1.8865                 0.5583
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.05   0.08    -0.02   0.04  -0.02     0.07   0.01  -0.08
     2   6     0.09   0.01   0.11     0.01   0.03  -0.01     0.14  -0.05  -0.06
     3   6    -0.06  -0.05  -0.02    -0.02  -0.01   0.00     0.18  -0.13   0.08
     4   1     0.02  -0.01   0.04     0.10   0.02   0.07     0.28  -0.21   0.09
     5   1    -0.21   0.08  -0.15    -0.08   0.07  -0.12     0.20  -0.15   0.11
     6   1    -0.10  -0.29  -0.07    -0.10  -0.14   0.04     0.10  -0.08   0.19
     7   7     0.14   0.20   0.14     0.06   0.09  -0.03     0.12  -0.06  -0.06
     8   1     0.21  -0.08   0.17     0.05   0.00   0.02     0.14  -0.04  -0.08
     9   1     0.26   0.32  -0.09     0.17   0.16  -0.18     0.08  -0.08  -0.01
    10   1     0.17   0.36   0.35     0.04   0.22   0.12     0.12  -0.10  -0.11
    11   8     0.13  -0.07   0.04    -0.05   0.02  -0.01    -0.03   0.00   0.00
    12   1     0.14  -0.13   0.02    -0.07   0.04  -0.02    -0.12   0.04  -0.03
    13   8     0.09  -0.08   0.09    -0.02   0.06  -0.02     0.05   0.06  -0.18
    14   1    -0.01  -0.04   0.03    -0.23   0.06   0.00    -0.27  -0.12   0.02
    15   6    -0.02  -0.03   0.01     0.04   0.10   0.08    -0.06  -0.05   0.07
    16   8    -0.06   0.01   0.00     0.12   0.20   0.06    -0.06   0.07   0.07
    17   1    -0.11   0.00   0.06     0.00   0.08   0.09    -0.21  -0.06  -0.10
    18   1    -0.02  -0.03  -0.01     0.09   0.35   0.26     0.00   0.18   0.18
    19   1    -0.02  -0.03   0.02     0.27  -0.07   0.03     0.15  -0.20   0.01
    20   6    -0.06  -0.01   0.01     0.12   0.11   0.04    -0.07  -0.01   0.04
    21   1     0.01  -0.05   0.00     0.00   0.06   0.09    -0.26   0.10  -0.01
    22   7    -0.06  -0.01   0.00    -0.02   0.07   0.09    -0.18   0.00   0.00
    23   6    -0.05  -0.02   0.02     0.03   0.06   0.06    -0.12  -0.07   0.05
    24   1    -0.06  -0.01   0.01     0.31   0.18  -0.09     0.03   0.04  -0.06
    25   8    -0.05  -0.01   0.02     0.22   0.09  -0.07    -0.02  -0.02  -0.05
    26   1    -0.06  -0.03   0.04     0.01   0.00   0.01    -0.15  -0.14   0.06
    27  29    -0.08   0.05  -0.10    -0.06  -0.10   0.00    -0.01   0.05   0.03
    28  17     0.05  -0.04  -0.03    -0.09  -0.20  -0.06     0.02   0.00   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    237.5478               239.7061               266.7947
 Red. masses --      1.4542                 1.1753                 1.9249
 Frc consts  --      0.0483                 0.0398                 0.0807
 IR Inten    --      2.4035                 0.2428                 0.9279
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.02     0.00   0.03  -0.01     0.00   0.00   0.00
     2   6     0.02  -0.01  -0.01     0.02   0.04   0.01    -0.01   0.00   0.00
     3   6     0.03  -0.02   0.01    -0.03  -0.03   0.05    -0.01   0.01  -0.01
     4   1     0.12   0.01   0.07    -0.40  -0.28  -0.29    -0.02   0.01  -0.01
     5   1     0.02   0.03  -0.09     0.03  -0.26   0.57     0.00   0.01  -0.01
     6   1    -0.04  -0.09   0.06     0.25   0.39  -0.10     0.00   0.01  -0.01
     7   7     0.02  -0.01  -0.01     0.02   0.04   0.01    -0.01   0.00   0.00
     8   1     0.02  -0.01  -0.01     0.04   0.04  -0.01    -0.01   0.00   0.00
     9   1     0.02   0.00  -0.02     0.05   0.04  -0.01    -0.01   0.00   0.00
    10   1     0.02   0.00  -0.01     0.01   0.06   0.03     0.00   0.00   0.00
    11   8    -0.01   0.00   0.00     0.00  -0.01  -0.04     0.00   0.00   0.00
    12   1    -0.02   0.02   0.00    -0.01  -0.08  -0.07     0.01   0.00   0.00
    13   8     0.01   0.02  -0.02    -0.01  -0.02  -0.03     0.00   0.00   0.01
    14   1     0.52  -0.01   0.08     0.07   0.01   0.01     0.36   0.35   0.16
    15   6     0.02  -0.05  -0.09     0.00   0.00  -0.01    -0.03   0.07   0.17
    16   8     0.02   0.00   0.07     0.01   0.00   0.01    -0.02   0.06  -0.03
    17   1    -0.01   0.04  -0.01     0.00   0.01   0.00    -0.04  -0.10  -0.10
    18   1    -0.06  -0.47  -0.45    -0.01  -0.06  -0.06    -0.13  -0.27   0.03
    19   1    -0.37   0.23   0.02    -0.05   0.04   0.01    -0.40   0.30   0.46
    20   6    -0.01   0.04   0.02     0.00   0.01   0.00     0.01  -0.05   0.00
    21   1    -0.03   0.05   0.00     0.00   0.01   0.00    -0.03   0.03  -0.05
    22   7    -0.02   0.05   0.00     0.00   0.01   0.00    -0.01  -0.05  -0.03
    23   6    -0.03   0.05  -0.01     0.00   0.01   0.00     0.01  -0.09   0.05
    24   1     0.08  -0.07   0.10     0.01  -0.01   0.01     0.04   0.14  -0.21
    25   8     0.03  -0.01   0.04     0.01   0.00   0.01     0.03   0.00  -0.12
    26   1    -0.03   0.05   0.03     0.00   0.01   0.00     0.01  -0.10   0.03
    27  29    -0.01   0.01   0.01    -0.01   0.00   0.00     0.01   0.00  -0.01
    28  17    -0.01  -0.03  -0.01     0.00  -0.01  -0.01     0.01   0.02   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    293.5141               300.3414               313.4385
 Red. masses --      2.8439                18.6586                 6.5285
 Frc consts  --      0.1444                 0.9917                 0.3779
 IR Inten    --      3.9358                95.4202                25.8415
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.05  -0.04    -0.05   0.05   0.01     0.08   0.01  -0.03
     2   6    -0.05   0.07  -0.02    -0.08   0.09   0.02     0.10  -0.02  -0.02
     3   6    -0.04  -0.09   0.24    -0.12   0.02   0.11     0.09  -0.06   0.00
     4   1     0.35  -0.20   0.38     0.05  -0.02   0.18     0.15  -0.09   0.02
     5   1    -0.12   0.01   0.10    -0.20   0.09   0.02     0.08  -0.05   0.00
     6   1    -0.33  -0.26   0.50    -0.24  -0.12   0.20     0.05  -0.08   0.05
     7   7    -0.02   0.03  -0.06    -0.03   0.05  -0.03     0.00  -0.03   0.07
     8   1    -0.05   0.08  -0.05    -0.08   0.09   0.01     0.12  -0.02  -0.06
     9   1     0.00   0.02  -0.06    -0.16  -0.01   0.11    -0.08  -0.06   0.15
    10   1    -0.05   0.05  -0.06     0.02  -0.08  -0.16    -0.04  -0.09  -0.03
    11   8     0.10   0.02  -0.18     0.06   0.02  -0.13    -0.03  -0.03   0.04
    12   1     0.21  -0.10  -0.17     0.17  -0.10  -0.11    -0.13  -0.01  -0.01
    13   8    -0.01  -0.06   0.04    -0.05  -0.05   0.10     0.06   0.05  -0.13
    14   1     0.01   0.03  -0.01    -0.07   0.04  -0.01     0.13   0.32  -0.07
    15   6     0.01   0.02   0.00    -0.05  -0.02   0.03     0.06   0.14   0.01
    16   8     0.01  -0.01  -0.02    -0.06  -0.04  -0.08     0.06  -0.15  -0.21
    17   1     0.03   0.01   0.01    -0.04  -0.11  -0.17     0.11   0.08   0.31
    18   1     0.01   0.02   0.00    -0.07  -0.05   0.10     0.01   0.05   0.06
    19   1     0.01   0.02   0.01    -0.08   0.00   0.05    -0.05   0.19   0.16
    20   6     0.01   0.00  -0.01    -0.02  -0.07  -0.02     0.10  -0.07  -0.10
    21   1     0.02  -0.02   0.01    -0.11   0.06  -0.08     0.27  -0.28   0.09
    22   7     0.02   0.00   0.00    -0.01  -0.05  -0.07     0.14  -0.03   0.06
    23   6     0.01   0.00  -0.01     0.02  -0.08  -0.01     0.16  -0.01  -0.08
    24   1     0.00   0.00   0.00    -0.25  -0.01  -0.03    -0.23  -0.04  -0.02
    25   8     0.00   0.00   0.00    -0.14  -0.01   0.03    -0.06   0.02   0.02
    26   1     0.02   0.01  -0.01     0.02  -0.08  -0.03     0.19   0.04  -0.15
    27  29    -0.02  -0.02   0.01     0.23   0.27   0.07    -0.16   0.07   0.09
    28  17     0.02   0.05   0.01    -0.18  -0.43  -0.10    -0.01  -0.06  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    368.3784               377.6532               470.2113
 Red. masses --      2.5078                 2.6665                 3.5481
 Frc consts  --      0.2005                 0.2241                 0.4622
 IR Inten    --     15.0905                21.0226                11.8541
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.11   0.04     0.00   0.00   0.00     0.01  -0.01  -0.01
     2   6     0.08   0.17   0.07     0.00   0.00   0.00    -0.01  -0.01  -0.02
     3   6    -0.13   0.02   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
     4   1    -0.03  -0.04   0.01    -0.01   0.00   0.00     0.04  -0.03   0.01
     5   1    -0.39   0.18  -0.05     0.00   0.00   0.00     0.04  -0.03   0.02
     6   1    -0.18  -0.26  -0.05     0.00   0.00   0.00     0.00   0.02   0.05
     7   7    -0.05  -0.07   0.10     0.00   0.00   0.00    -0.03   0.02   0.02
     8   1     0.10   0.22  -0.09     0.00   0.00   0.00     0.00  -0.01  -0.02
     9   1    -0.11  -0.28   0.38     0.01   0.01  -0.01    -0.04   0.04   0.00
    10   1    -0.13  -0.28  -0.21     0.01   0.00   0.00    -0.04   0.04   0.03
    11   8    -0.03  -0.05   0.02     0.00   0.00   0.00    -0.01  -0.01   0.02
    12   1    -0.19  -0.29  -0.17     0.00   0.00   0.00    -0.03   0.03   0.01
    13   8     0.04  -0.01  -0.13     0.00   0.00   0.00     0.02   0.01  -0.02
    14   1    -0.01  -0.03   0.01     0.21   0.17  -0.01    -0.18  -0.22   0.04
    15   6     0.00  -0.01   0.00     0.10   0.13  -0.03    -0.03  -0.06   0.00
    16   8     0.00   0.01   0.02    -0.07  -0.01   0.08    -0.08   0.05   0.12
    17   1     0.00   0.00  -0.02     0.10   0.12   0.43     0.34  -0.12  -0.40
    18   1     0.00  -0.01   0.00     0.20   0.30  -0.19    -0.05  -0.08   0.08
    19   1     0.00  -0.01  -0.01     0.20   0.02   0.19     0.02  -0.05  -0.25
    20   6    -0.01   0.01   0.01    -0.13   0.00  -0.05    -0.10  -0.01   0.05
    21   1     0.00   0.02  -0.01     0.17  -0.42   0.16     0.24   0.23  -0.23
    22   7     0.00   0.00   0.00     0.03  -0.07   0.10     0.27  -0.04  -0.17
    23   6    -0.01   0.01   0.01    -0.12   0.07  -0.06     0.07   0.05   0.07
    24   1     0.04   0.01   0.00     0.23  -0.15  -0.01     0.22   0.06  -0.09
    25   8     0.01   0.00  -0.01     0.02  -0.13  -0.12     0.03  -0.07  -0.09
    26   1    -0.01   0.00   0.02    -0.10   0.16   0.02     0.12   0.24   0.20
    27  29     0.02  -0.02  -0.02     0.02   0.01   0.00    -0.04   0.02   0.02
    28  17     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    519.0240               535.8546               561.4855
 Red. masses --      3.9049                 3.9303                 4.9457
 Frc consts  --      0.6198                 0.6649                 0.9187
 IR Inten    --     40.0165                21.9155                54.1972
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15   0.04  -0.01     0.01  -0.08  -0.07     0.00   0.01   0.01
     2   6     0.08  -0.07   0.15    -0.07  -0.10   0.01     0.01   0.01   0.00
     3   6     0.04  -0.02  -0.06     0.03  -0.03   0.06     0.00   0.00  -0.01
     4   1    -0.16   0.16  -0.06     0.12  -0.02   0.11    -0.01   0.00  -0.01
     5   1    -0.03   0.05  -0.16     0.20  -0.12   0.06    -0.03   0.02  -0.01
     6   1     0.19  -0.15  -0.28    -0.05   0.14   0.21     0.00  -0.02  -0.02
     7   7     0.16  -0.10   0.16    -0.21   0.09   0.28     0.02  -0.02  -0.04
     8   1     0.12  -0.13   0.25    -0.05  -0.14   0.09     0.00   0.02  -0.02
     9   1     0.08  -0.22   0.35    -0.35   0.21   0.19     0.08  -0.01  -0.08
    10   1     0.19  -0.29  -0.05    -0.27   0.16   0.33     0.02   0.02   0.00
    11   8     0.05   0.12  -0.22     0.05   0.00  -0.04     0.00   0.00   0.01
    12   1     0.39   0.00  -0.07     0.22   0.33   0.17    -0.02  -0.07  -0.03
    13   8    -0.16   0.06   0.00     0.04   0.11  -0.16     0.00  -0.01   0.02
    14   1    -0.02  -0.02   0.01     0.00  -0.02   0.02    -0.12  -0.24   0.15
    15   6     0.00  -0.01   0.00     0.00  -0.01   0.01    -0.02  -0.06   0.07
    16   8    -0.01   0.00   0.01     0.00  -0.02  -0.01    -0.10  -0.19  -0.15
    17   1     0.01   0.01   0.01    -0.06   0.04   0.07    -0.15   0.26   0.13
    18   1     0.00  -0.01   0.01    -0.01  -0.02   0.00    -0.10  -0.23   0.14
    19   1     0.00   0.00  -0.02    -0.01   0.00   0.00    -0.08   0.04  -0.23
    20   6    -0.01   0.00   0.01     0.00   0.01   0.01    -0.06  -0.03  -0.01
    21   1     0.07  -0.01  -0.02     0.02  -0.01   0.02     0.02   0.33   0.13
    22   7     0.02   0.00  -0.02    -0.03   0.03   0.02    -0.03   0.32   0.13
    23   6     0.01   0.01   0.01    -0.01   0.01   0.02     0.09   0.12   0.15
    24   1     0.02   0.01  -0.01     0.05   0.02   0.00     0.35   0.05  -0.13
    25   8     0.00  -0.01  -0.01     0.02   0.00  -0.01     0.05  -0.11  -0.16
    26   1     0.01   0.02   0.02    -0.02  -0.01   0.02     0.06   0.08   0.23
    27  29    -0.02   0.00   0.01     0.04  -0.02  -0.03     0.01   0.00   0.00
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    601.1964               623.2867               640.4629
 Red. masses --      2.0235                 1.2058                 1.6163
 Frc consts  --      0.4309                 0.2760                 0.3906
 IR Inten    --     83.6462               121.5395                72.2728
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.09  -0.02     0.00   0.00   0.00     0.00   0.02  -0.04
     2   6    -0.05   0.01   0.07     0.00   0.00   0.00     0.07   0.07  -0.04
     3   6    -0.13   0.08   0.06     0.00   0.00   0.00     0.04  -0.03  -0.03
     4   1    -0.19   0.07   0.03     0.00   0.00   0.00     0.10  -0.12  -0.05
     5   1    -0.21   0.12   0.08     0.00   0.00   0.00    -0.02  -0.02   0.04
     6   1    -0.08   0.00  -0.02     0.00   0.00   0.00     0.01  -0.04   0.01
     7   7     0.07  -0.05  -0.08     0.00  -0.01   0.00     0.00   0.06   0.03
     8   1    -0.14   0.02   0.18     0.00   0.00   0.00     0.09   0.06  -0.03
     9   1     0.19  -0.07  -0.11     0.02   0.00  -0.03    -0.20  -0.07   0.28
    10   1     0.17  -0.06  -0.03    -0.01   0.02   0.02    -0.03  -0.15  -0.25
    11   8     0.05  -0.07   0.01     0.00   0.00   0.00    -0.08  -0.03  -0.03
    12   1     0.31   0.62   0.42     0.00  -0.02  -0.01     0.03   0.76   0.34
    13   8     0.03   0.06  -0.10     0.00   0.00   0.00     0.00  -0.08   0.09
    14   1     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00  -0.01   0.01
    15   6     0.00   0.00   0.00     0.01   0.02  -0.05     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.02   0.03     0.00   0.00   0.00
    17   1     0.03  -0.02  -0.04    -0.06   0.07   0.11    -0.02   0.02   0.03
    18   1     0.00   0.00   0.00     0.01   0.01  -0.08     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.02   0.02  -0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01  -0.06   0.05     0.00   0.00   0.00
    21   1    -0.04   0.04   0.01     0.08  -0.08   0.00     0.03  -0.02  -0.01
    22   7     0.01   0.00   0.01    -0.01   0.03  -0.01    -0.01   0.01  -0.01
    23   6     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00    -0.36   0.66  -0.60    -0.01   0.04  -0.03
    25   8     0.00   0.00   0.00     0.01  -0.05   0.03     0.00   0.00   0.00
    26   1     0.01   0.01   0.00     0.02   0.00  -0.08    -0.01   0.00   0.00
    27  29    -0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    655.0443               703.9891               713.4710
 Red. masses --      1.4392                 1.8734                 2.7724
 Frc consts  --      0.3638                 0.5470                 0.8315
 IR Inten    --     68.8269                41.5489               175.7245
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.01  -0.08  -0.02    -0.01  -0.06  -0.02
     2   6     0.00   0.01   0.00    -0.04  -0.03   0.00    -0.03  -0.02   0.00
     3   6    -0.01   0.01   0.00    -0.03   0.02   0.01    -0.02   0.01   0.01
     4   1    -0.01   0.00   0.00    -0.01   0.02   0.03     0.00   0.01   0.02
     5   1    -0.02   0.01   0.01     0.04  -0.02   0.01     0.04  -0.02   0.01
     6   1    -0.01   0.00   0.00    -0.04   0.08   0.05    -0.03   0.06   0.04
     7   7     0.00  -0.02  -0.01     0.05   0.12  -0.04     0.03   0.11  -0.02
     8   1    -0.01   0.01  -0.01    -0.03  -0.08   0.10    -0.01  -0.07   0.09
     9   1     0.06   0.01  -0.06    -0.37  -0.05   0.36    -0.31  -0.04   0.32
    10   1    -0.03   0.05   0.05     0.29  -0.35  -0.46     0.22  -0.29  -0.37
    11   8     0.00   0.00   0.00     0.04   0.01   0.04     0.02   0.01   0.03
    12   1     0.00   0.02   0.01    -0.02  -0.26  -0.10    -0.03  -0.18  -0.07
    13   8     0.00   0.00   0.00     0.01   0.04  -0.01     0.01   0.03   0.00
    14   1    -0.05  -0.02   0.01     0.02  -0.07   0.08    -0.06   0.10  -0.13
    15   6     0.00  -0.03   0.03    -0.01  -0.02   0.03     0.02   0.03  -0.05
    16   8     0.00   0.04   0.02    -0.01  -0.06  -0.05     0.02   0.13   0.10
    17   1    -0.33   0.23   0.48    -0.01   0.03   0.07    -0.05   0.04   0.00
    18   1    -0.04  -0.09   0.10     0.02   0.03  -0.05    -0.05  -0.08   0.12
    19   1    -0.03   0.00  -0.02     0.03  -0.05   0.04    -0.07   0.11  -0.10
    20   6     0.00  -0.01   0.00    -0.01   0.06   0.01     0.00  -0.13  -0.02
    21   1     0.55  -0.40  -0.12     0.18  -0.11  -0.07    -0.19   0.12   0.10
    22   7    -0.03   0.07  -0.14    -0.01  -0.04  -0.06     0.00   0.10   0.08
    23   6     0.03  -0.03   0.00    -0.08   0.03   0.03     0.15  -0.05  -0.05
    24   1     0.03  -0.17   0.14     0.09   0.19  -0.06    -0.19  -0.34   0.09
    25   8    -0.02   0.01  -0.01     0.07   0.03   0.03    -0.13  -0.06  -0.05
    26   1     0.01  -0.08   0.02    -0.08   0.05   0.05     0.14  -0.10  -0.07
    27  29     0.01  -0.01   0.01    -0.01  -0.01   0.01     0.00  -0.02  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    773.0866               788.7480               850.4571
 Red. masses --      3.7484                 4.2325                 2.5408
 Frc consts  --      1.3199                 1.5514                 1.0827
 IR Inten    --     72.3788                76.2406                17.4088
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.18   0.29     0.00  -0.01  -0.01     0.11   0.20   0.02
     2   6    -0.02  -0.01   0.00     0.00   0.00   0.00    -0.11  -0.15   0.01
     3   6     0.08  -0.06  -0.05     0.00   0.00   0.00    -0.10   0.02   0.05
     4   1     0.06   0.08   0.02     0.00  -0.01   0.00    -0.20   0.43   0.23
     5   1     0.23  -0.10  -0.15    -0.01   0.01   0.01     0.29  -0.09  -0.20
     6   1     0.10   0.02  -0.05     0.00  -0.01   0.00    -0.01   0.27   0.05
     7   7    -0.05   0.08  -0.09     0.00   0.00   0.00     0.07  -0.01   0.03
     8   1     0.14   0.02  -0.31    -0.01   0.00   0.02     0.14  -0.22  -0.18
     9   1    -0.20   0.07  -0.01     0.01  -0.01   0.00    -0.08   0.06   0.02
    10   1     0.04  -0.03  -0.16     0.00   0.00   0.00     0.31  -0.12   0.05
    11   8     0.10  -0.15   0.02     0.00   0.01   0.00    -0.07   0.00  -0.07
    12   1     0.59   0.00   0.37    -0.02   0.00  -0.01    -0.27   0.22  -0.10
    13   8    -0.16   0.01  -0.11     0.01   0.00   0.01     0.08  -0.08  -0.01
    14   1     0.00   0.00   0.00     0.10  -0.13   0.05     0.03  -0.07   0.07
    15   6     0.00   0.00  -0.01     0.00   0.09  -0.13    -0.01  -0.01   0.02
    16   8    -0.01   0.01   0.00    -0.15   0.01  -0.08     0.02   0.01  -0.01
    17   1    -0.01   0.01   0.01    -0.01  -0.03   0.02     0.04   0.02  -0.01
    18   1     0.00   0.00  -0.01     0.06   0.11  -0.36     0.02   0.02  -0.06
    19   1     0.00   0.01  -0.01     0.08   0.05  -0.23     0.03  -0.04   0.01
    20   6     0.00  -0.01   0.01     0.11  -0.24   0.35     0.02  -0.03   0.00
    21   1     0.01  -0.01   0.00     0.01  -0.07   0.00     0.03   0.02   0.00
    22   7     0.00   0.00   0.00    -0.02  -0.04  -0.01     0.01   0.01   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.02    -0.03   0.02   0.01
    24   1     0.02  -0.01   0.01     0.50  -0.11   0.31    -0.06  -0.05   0.00
    25   8     0.00   0.00   0.00     0.03   0.13  -0.07    -0.01  -0.01  -0.01
    26   1     0.00  -0.01  -0.01     0.03  -0.06  -0.35    -0.02   0.04  -0.03
    27  29     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    855.2661               971.7024               980.2991
 Red. masses --      2.3059                 2.1721                 1.9741
 Frc consts  --      0.9938                 1.2084                 1.1177
 IR Inten    --     28.7761                 5.2874                 3.0683
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.00     0.00   0.00   0.00     0.04   0.02  -0.02
     2   6    -0.02  -0.03   0.00     0.00   0.00   0.01    -0.02  -0.02   0.16
     3   6    -0.02   0.00   0.01     0.01  -0.01   0.00     0.11  -0.08   0.07
     4   1    -0.04   0.07   0.04    -0.02   0.01   0.00    -0.30   0.14  -0.03
     5   1     0.05  -0.02  -0.03    -0.01   0.01  -0.01    -0.17   0.14  -0.13
     6   1     0.00   0.05   0.01     0.03  -0.03  -0.03     0.42  -0.44  -0.43
     7   7     0.01   0.00   0.00    -0.01   0.01  -0.01    -0.11   0.06  -0.09
     8   1     0.03  -0.04  -0.03    -0.01   0.00   0.02    -0.22   0.07   0.24
     9   1    -0.01   0.01   0.01     0.00   0.00   0.00    -0.13   0.06  -0.10
    10   1     0.06  -0.03   0.00     0.01  -0.01  -0.01     0.04  -0.01  -0.08
    11   8    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.02  -0.03
    12   1    -0.05   0.04  -0.02    -0.01   0.01  -0.01    -0.15   0.09  -0.08
    13   8     0.02  -0.01   0.00     0.00   0.00   0.00     0.06  -0.01  -0.01
    14   1    -0.16   0.35  -0.39     0.14   0.23  -0.12    -0.01  -0.02   0.01
    15   6     0.05   0.04  -0.10    -0.05  -0.15   0.04     0.00   0.01   0.00
    16   8    -0.10  -0.06   0.04    -0.07  -0.01   0.02     0.01   0.00   0.00
    17   1    -0.23  -0.11   0.04     0.09   0.15   0.04    -0.01   0.00   0.00
    18   1    -0.10  -0.12   0.33     0.07   0.17   0.03    -0.01  -0.01   0.00
    19   1    -0.15   0.21  -0.10     0.05  -0.34   0.62     0.00   0.02  -0.04
    20   6    -0.10   0.12   0.03    -0.02   0.01   0.05     0.00   0.00   0.00
    21   1    -0.13  -0.09   0.02    -0.16   0.04   0.07     0.01  -0.01  -0.01
    22   7    -0.06  -0.05   0.00     0.10   0.12   0.01    -0.01  -0.01   0.00
    23   6     0.17  -0.08  -0.03    -0.01  -0.06  -0.18     0.00   0.00   0.01
    24   1     0.34   0.25   0.01     0.19   0.14   0.03    -0.02  -0.01   0.00
    25   8     0.07   0.03   0.03     0.03   0.04   0.02     0.00   0.00   0.00
    26   1     0.08  -0.21   0.19     0.04  -0.02  -0.39     0.00   0.00   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1072.4717              1074.9981              1104.9991
 Red. masses --      1.4436                 1.7179                 1.4017
 Frc consts  --      0.9783                 1.1696                 1.0084
 IR Inten    --      2.3896                 0.2489                 0.5709
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.12   0.03   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6    -0.08  -0.04   0.07     0.00   0.00  -0.01     0.00   0.00   0.01
     4   1    -0.24   0.42   0.24     0.03  -0.03  -0.02    -0.01   0.01   0.00
     5   1     0.25  -0.10  -0.23    -0.01   0.00   0.02    -0.01   0.01   0.00
     6   1     0.12   0.18  -0.06    -0.02  -0.01   0.01     0.01  -0.01  -0.01
     7   7    -0.04   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.48  -0.15  -0.10    -0.03   0.01   0.01     0.00   0.00  -0.01
     9   1     0.09  -0.11   0.05     0.01   0.00  -0.01    -0.02   0.01   0.00
    10   1    -0.41   0.13  -0.15     0.04  -0.01   0.01    -0.02   0.01   0.01
    11   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.04  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01  -0.02   0.02    -0.12  -0.31   0.26    -0.18   0.25  -0.33
    15   6     0.00   0.00   0.01     0.06  -0.01   0.15     0.08  -0.05  -0.03
    16   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.01   0.01  -0.02
    17   1     0.01   0.01   0.01     0.27   0.14   0.07     0.46   0.19  -0.08
    18   1     0.00  -0.02   0.00    -0.06  -0.33   0.18    -0.07  -0.19   0.42
    19   1     0.00   0.01  -0.02    -0.04   0.14  -0.30    -0.18   0.14   0.02
    20   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.03  -0.05   0.04
    21   1    -0.03  -0.02   0.00    -0.46  -0.35   0.09     0.15  -0.04   0.00
    22   7     0.00   0.00   0.00    -0.04  -0.04  -0.03     0.01   0.03   0.01
    23   6     0.00   0.01  -0.01     0.04   0.10  -0.14    -0.13   0.02  -0.01
    24   1     0.00   0.00   0.00     0.07   0.06   0.00    -0.07  -0.03  -0.01
    25   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01  -0.01
    26   1     0.00   0.00  -0.02     0.02   0.01  -0.21    -0.26  -0.20   0.32
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1115.5546              1181.7457              1183.4110
 Red. masses --      1.5531                 2.8208                 2.2188
 Frc consts  --      1.1388                 2.3210                 1.8308
 IR Inten    --     92.6732               244.3498               252.9956
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.02   0.01   0.06     0.00   0.00   0.00
     2   6    -0.07   0.08   0.12     0.21  -0.19   0.08     0.01  -0.01   0.00
     3   6     0.00  -0.07  -0.10    -0.04   0.15  -0.02     0.00   0.01   0.00
     4   1     0.25  -0.07   0.03     0.20  -0.23  -0.10     0.01  -0.01  -0.01
     5   1     0.33  -0.27  -0.06    -0.26   0.14   0.35    -0.02   0.01   0.02
     6   1    -0.12   0.20   0.15    -0.27   0.05   0.21    -0.01   0.00   0.01
     7   7    -0.08   0.03  -0.01    -0.14   0.03  -0.07    -0.01   0.00   0.00
     8   1     0.08  -0.06   0.25     0.34  -0.28   0.12     0.02  -0.02   0.00
     9   1     0.62  -0.25  -0.01     0.03   0.05  -0.20     0.00   0.00  -0.01
    10   1     0.22  -0.18  -0.09     0.22  -0.13  -0.06     0.02  -0.01  -0.01
    11   8    -0.01   0.01  -0.01    -0.08   0.05  -0.05     0.00   0.00   0.00
    12   1    -0.06   0.05  -0.03     0.25  -0.12   0.07     0.01  -0.01   0.00
    13   8     0.02   0.00  -0.01     0.02  -0.02   0.00     0.00   0.00   0.00
    14   1    -0.01   0.01  -0.02     0.01   0.01  -0.01    -0.10  -0.20   0.14
    15   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.10   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    17   1     0.01   0.01   0.00     0.04   0.00  -0.03    -0.26   0.07   0.29
    18   1     0.00  -0.01   0.01     0.00   0.01   0.01    -0.03  -0.09  -0.14
    19   1    -0.01   0.01   0.00     0.00  -0.01   0.02     0.00   0.16  -0.30
    20   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.03
    21   1     0.02   0.00   0.00     0.07   0.01  -0.01    -0.57  -0.09   0.13
    22   7     0.00   0.00   0.00    -0.01   0.00   0.00     0.17   0.09  -0.03
    23   6    -0.01   0.00   0.00     0.01   0.01   0.00    -0.13  -0.18   0.02
    24   1     0.00   0.00   0.00     0.01   0.01   0.00    -0.16  -0.09   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.04   0.02
    26   1    -0.02  -0.01   0.02     0.01   0.01  -0.02    -0.19  -0.28   0.18
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1198.5073              1238.4497              1257.0172
 Red. masses --      1.3500                 1.2272                 1.9031
 Frc consts  --      1.1425                 1.1089                 1.7717
 IR Inten    --    110.4375                98.1169               166.0560
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.05  -0.03    -0.03   0.07  -0.06
     2   6     0.00   0.00   0.00     0.04   0.04  -0.05     0.03  -0.06  -0.04
     3   6     0.00   0.00   0.00     0.00  -0.01   0.05     0.02   0.05   0.02
     4   1     0.00   0.00   0.00    -0.11   0.10   0.05    -0.04  -0.05  -0.05
     5   1     0.00   0.00  -0.01    -0.01   0.05  -0.10    -0.17   0.12   0.10
     6   1     0.01   0.00   0.00     0.12  -0.03  -0.10    -0.01  -0.09  -0.01
     7   7     0.00   0.00   0.00    -0.07   0.00   0.05    -0.05   0.02   0.01
     8   1     0.00   0.01  -0.01     0.06   0.20  -0.50     0.18  -0.21   0.11
     9   1     0.00   0.00   0.00     0.15   0.10  -0.19     0.26  -0.09  -0.02
    10   1     0.00   0.00   0.00     0.66  -0.30   0.13     0.10  -0.11  -0.05
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.15  -0.08   0.04
    12   1     0.00   0.00   0.00     0.10  -0.05   0.05    -0.69   0.36  -0.27
    13   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.11   0.02   0.01
    14   1     0.00  -0.16   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    15   6    -0.01   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.48   0.12  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01  -0.05  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.06   0.05  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.51   0.10  -0.05     0.00   0.00   0.00     0.01   0.00   0.00
    22   7    -0.04   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.12  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05   0.03   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.04  -0.38  -0.34     0.00   0.00   0.00     0.00   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1262.1479              1303.5294              1317.9865
 Red. masses --      1.8249                 1.4976                 1.2678
 Frc consts  --      1.7128                 1.4993                 1.2975
 IR Inten    --    178.9379                32.6761                 4.6671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.03   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.09  -0.03  -0.13     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05   0.03   0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.17  -0.04  -0.09     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.17   0.17   0.00     0.00   0.00   0.00
     6   1     0.00  -0.01   0.00     0.11  -0.22  -0.12     0.00  -0.01   0.00
     7   7     0.00   0.00   0.00    -0.01   0.05   0.04     0.00   0.00   0.00
     8   1     0.00  -0.01   0.01     0.14  -0.26   0.07     0.01  -0.01   0.00
     9   1     0.01  -0.01   0.01     0.60  -0.29   0.17     0.01  -0.01   0.00
    10   1    -0.02   0.00  -0.01    -0.16  -0.05  -0.19    -0.01   0.00   0.00
    11   8     0.00   0.00   0.00    -0.05   0.00   0.01     0.00   0.00   0.00
    12   1     0.01   0.00   0.00     0.32  -0.19   0.14     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.16   0.01   0.08
    15   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.09   0.01  -0.03
    16   8     0.11   0.02  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    17   1    -0.03   0.02   0.06    -0.01  -0.01   0.00     0.48   0.27   0.00
    18   1     0.00   0.00  -0.04     0.00  -0.01   0.01     0.03   0.21  -0.22
    19   1    -0.01   0.03  -0.05     0.00   0.00   0.00     0.10  -0.17   0.12
    20   6     0.03   0.06   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    21   1    -0.11  -0.03   0.02     0.01   0.01   0.00    -0.25  -0.35   0.06
    22   7     0.04   0.01  -0.01     0.00   0.00   0.00    -0.04   0.02  -0.04
    23   6    -0.04  -0.03   0.02     0.00   0.00   0.00     0.09  -0.01   0.04
    24   1     0.80   0.47   0.06    -0.01  -0.01   0.00     0.00   0.00   0.00
    25   8    -0.16  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.09  -0.20  -0.04     0.00   0.01  -0.01    -0.04  -0.16   0.53
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1379.6690              1387.5395              1419.0051
 Red. masses --      1.4933                 1.6195                 1.3613
 Frc consts  --      1.6747                 1.8370                 1.6150
 IR Inten    --     14.4760                31.9855                27.8384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.13   0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.06   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.06  -0.18  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05   0.05   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.02  -0.20  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.03  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.66  -0.21  -0.54    -0.01   0.00   0.00     0.01   0.00   0.01
     9   1    -0.13   0.00   0.04     0.00   0.00   0.00    -0.01   0.00   0.00
    10   1    -0.07   0.08   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.15   0.11  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.12  -0.14    -0.10   0.02  -0.09
    15   6     0.00   0.00   0.00     0.02  -0.03  -0.04     0.04   0.01  -0.02
    16   8     0.00   0.00   0.00     0.00  -0.02   0.00     0.01   0.00   0.00
    17   1     0.00   0.00   0.00     0.19   0.16   0.10     0.27   0.18  -0.01
    18   1     0.00   0.00   0.00     0.05   0.12   0.08     0.00  -0.07   0.03
    19   1     0.00   0.00   0.00    -0.12   0.06   0.06    -0.04   0.07  -0.01
    20   6     0.00   0.00   0.00     0.02   0.11   0.04    -0.02  -0.04  -0.04
    21   1     0.00   0.00   0.00    -0.29  -0.19   0.03    -0.09  -0.15   0.02
    22   7     0.00   0.00   0.00     0.01  -0.01  -0.05    -0.05   0.03  -0.02
    23   6     0.00   0.00   0.00     0.01   0.02   0.17    -0.03  -0.12   0.07
    24   1     0.00   0.00   0.00    -0.27  -0.20  -0.05     0.16   0.10   0.04
    25   8     0.00   0.00   0.00    -0.01  -0.05  -0.04     0.00   0.02   0.02
    26   1     0.00   0.00  -0.01     0.05  -0.25  -0.70     0.34   0.80  -0.13
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1437.3539              1469.7177              1475.8710
 Red. masses --      1.4476                 1.2407                 1.2819
 Frc consts  --      1.7621                 1.5790                 1.6451
 IR Inten    --     62.8304                 5.8013                13.0710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.08  -0.11     0.00   0.00   0.00    -0.01   0.02  -0.05
     2   6    -0.04   0.09  -0.02     0.00   0.00   0.00    -0.01  -0.02   0.05
     3   6     0.03  -0.02   0.00     0.00   0.00   0.00     0.10  -0.06  -0.07
     4   1    -0.03   0.00  -0.03    -0.01   0.01   0.00    -0.36   0.45   0.00
     5   1    -0.08   0.06  -0.05    -0.01   0.00   0.01    -0.41   0.11   0.22
     6   1     0.02   0.07   0.04    -0.01   0.00   0.01    -0.31   0.17   0.47
     7   7    -0.02  -0.06  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
     8   1     0.43  -0.38   0.48    -0.01   0.01  -0.02    -0.05   0.10  -0.20
     9   1    -0.34   0.15  -0.13     0.01   0.00   0.00     0.07  -0.04   0.03
    10   1     0.26  -0.04   0.20    -0.01   0.00   0.00    -0.06   0.01  -0.04
    11   8     0.00  -0.03   0.05     0.00   0.00   0.00     0.00  -0.01   0.02
    12   1     0.26  -0.16   0.14     0.01   0.00   0.00     0.07  -0.04   0.04
    13   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.47   0.26     0.00   0.02  -0.01
    15   6     0.00   0.00   0.00     0.01   0.07  -0.11     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.22  -0.27   0.44     0.01   0.01  -0.02
    19   1     0.00   0.00   0.00     0.12  -0.15   0.56     0.00   0.00  -0.02
    20   6     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.06   0.04   0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    26   1    -0.01  -0.02  -0.01    -0.02  -0.08  -0.08     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1509.2745              1528.5649              1544.2594
 Red. masses --      1.8959                 1.5714                 1.0493
 Frc consts  --      2.5446                 2.1632                 1.4742
 IR Inten    --     72.1810                54.7550                15.6687
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.11   0.19     0.00   0.00   0.00     0.00  -0.01   0.01
     2   6     0.01   0.06  -0.09     0.00   0.00   0.00    -0.03   0.00  -0.02
     3   6     0.04  -0.07   0.02     0.00   0.00   0.00    -0.02  -0.03  -0.04
     4   1    -0.13   0.01  -0.03     0.00   0.01   0.00     0.46   0.31   0.42
     5   1    -0.38   0.29  -0.32     0.00   0.00   0.01    -0.32  -0.03   0.46
     6   1     0.08   0.49   0.18     0.00  -0.01   0.00     0.28   0.11  -0.31
     7   7    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.01
     8   1     0.09  -0.16   0.33     0.00   0.00   0.00     0.05  -0.05   0.00
     9   1    -0.04   0.05  -0.07     0.01   0.00   0.00     0.01   0.00   0.00
    10   1     0.10  -0.05   0.03     0.00   0.00   0.00    -0.01  -0.01  -0.01
    11   8    -0.02   0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.27   0.17  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.03   0.01     0.13  -0.17   0.12    -0.03  -0.01   0.00
    15   6     0.00   0.00   0.00     0.01  -0.06  -0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.01   0.05     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.20   0.59   0.19     0.01   0.00  -0.02
    19   1    -0.01   0.01   0.03    -0.47   0.32  -0.05    -0.01   0.01   0.02
    20   6     0.00   0.00   0.00    -0.06  -0.13  -0.12     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.02   0.03   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01   0.05   0.04     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.22   0.16   0.05     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.03   0.05   0.04     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.06  -0.19  -0.12     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1546.6288              1558.5931              1565.7949
 Red. masses --      1.0441                 1.2311                 1.6422
 Frc consts  --      1.4715                 1.7619                 2.3722
 IR Inten    --     11.2092                64.3527               122.7138
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.05  -0.08     0.00   0.00  -0.01
     2   6     0.00   0.00   0.00    -0.02  -0.05   0.08     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.02   0.02     0.00   0.00   0.00
     4   1     0.03   0.00   0.02     0.26  -0.36  -0.04     0.01  -0.01   0.00
     5   1    -0.03   0.01   0.00    -0.28   0.29  -0.40     0.00   0.01  -0.01
     6   1     0.02   0.03  -0.01     0.24   0.54  -0.05     0.00   0.01   0.00
     7   7     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.04   0.08  -0.24     0.00   0.00  -0.01
     9   1     0.00   0.00   0.00     0.06  -0.05   0.05    -0.01   0.00   0.00
    10   1     0.00   0.00   0.00    -0.11   0.04  -0.05     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.01  -0.02   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.09  -0.06   0.05     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    14   1     0.63   0.25   0.10    -0.03   0.00  -0.01     0.20  -0.36   0.29
    15   6    -0.04   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.03
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.01   0.02   0.04     0.00   0.00   0.00     0.00  -0.02  -0.06
    18   1    -0.13  -0.01   0.46     0.01   0.00  -0.03     0.10   0.45   0.33
    19   1     0.28  -0.16  -0.43    -0.01   0.00   0.02    -0.35   0.27  -0.01
    20   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.06   0.13   0.12
    21   1    -0.02   0.03   0.00     0.00   0.00   0.00     0.08  -0.01   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    23   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.08  -0.09
    24   1     0.03   0.02   0.00     0.00   0.00   0.00    -0.18  -0.13  -0.05
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.05  -0.04
    26   1     0.00   0.04  -0.06     0.00  -0.01   0.00     0.07   0.24   0.22
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1708.8327              1710.2601              1795.3309
 Red. masses --      1.0976                 1.0896                 9.3887
 Frc consts  --      1.8884                 1.8777                17.8297
 IR Inten    --     82.0049               123.0569              1073.8764
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02   0.00   0.00     0.13  -0.02  -0.04
     2   6    -0.01   0.00   0.01     0.01  -0.01  -0.01    -0.01   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01  -0.01     0.00   0.01   0.01     0.00  -0.01   0.00
     5   1     0.01   0.00   0.00    -0.02   0.01   0.00     0.01   0.00   0.00
     6   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     7   7     0.01  -0.01   0.03    -0.02   0.01  -0.06     0.01   0.00   0.00
     8   1     0.01  -0.01   0.01    -0.03   0.01  -0.01     0.00   0.00   0.00
     9   1     0.02   0.20  -0.25    -0.05  -0.40   0.50    -0.05   0.00   0.02
    10   1    -0.13  -0.15  -0.24     0.25   0.30   0.48     0.00   0.02   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.04   0.03
    13   8     0.01   0.00   0.00    -0.01   0.00   0.00    -0.08   0.01   0.02
    14   1    -0.02  -0.03   0.01    -0.01  -0.02   0.01    -0.03   0.07  -0.05
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    16   8    -0.01   0.00   0.01     0.00   0.00   0.00    -0.36  -0.04   0.18
    17   1     0.16   0.31   0.52     0.08   0.16   0.26    -0.06  -0.09  -0.15
    18   1     0.00  -0.01  -0.02     0.00   0.00  -0.01     0.02   0.00  -0.06
    19   1     0.00   0.00   0.03     0.00   0.00   0.01     0.00  -0.01   0.00
    20   6     0.02   0.01   0.00     0.01   0.00   0.00     0.63   0.07  -0.30
    21   1    -0.08   0.61  -0.13    -0.04   0.31  -0.07    -0.05  -0.24   0.05
    22   7    -0.02  -0.06  -0.02    -0.01  -0.03  -0.01     0.01   0.01  -0.01
    23   6     0.01  -0.01  -0.01     0.01  -0.01  -0.01    -0.05   0.04   0.06
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33   0.21   0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.03   0.01
    26   1     0.02   0.02   0.05     0.01   0.01   0.02    -0.05   0.05   0.16
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1826.8127              3149.2836              3150.1327
 Red. masses --      9.8957                 1.0379                 1.0360
 Frc consts  --     19.4574                 6.0650                 6.0569
 IR Inten    --    527.6982                16.0717                 9.6962
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.68  -0.10  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06  -0.02   0.07     0.00   0.01   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00     0.02  -0.04  -0.03     0.00   0.00   0.00
     4   1     0.01  -0.04   0.00    -0.23  -0.25   0.42     0.01   0.01  -0.02
     5   1     0.02  -0.01  -0.02     0.33   0.58   0.21    -0.01  -0.02  -0.01
     6   1     0.00   0.01   0.00    -0.32   0.11  -0.29     0.01   0.00   0.01
     7   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.00  -0.01    -0.05  -0.07  -0.03     0.00   0.00   0.00
     9   1     0.02   0.10  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.16  -0.04  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.07   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.32  -0.18   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.41   0.06   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02  -0.01   0.01    -0.01   0.01   0.02    -0.19   0.29   0.44
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03  -0.04
    16   8     0.07   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.02  -0.02   0.03     0.02  -0.01   0.00     0.62  -0.22   0.12
    19   1     0.01  -0.01   0.00    -0.01  -0.01   0.00    -0.29  -0.37  -0.08
    20   6    -0.13  -0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01  -0.01  -0.03     0.00   0.00   0.00    -0.03   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3171.3325              3197.8426              3227.9935
 Red. masses --      1.0840                 1.0874                 1.1039
 Frc consts  --      6.4231                 6.5518                 6.7769
 IR Inten    --      6.2940                 4.9720                18.4314
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.07  -0.03     0.00   0.00   0.00     0.01   0.01   0.00
     3   6     0.01   0.00   0.00     0.00   0.00   0.00     0.06   0.07  -0.02
     4   1    -0.05  -0.06   0.10     0.00   0.00   0.00    -0.29  -0.32   0.56
     5   1    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.30  -0.55  -0.21
     6   1    -0.07   0.02  -0.06     0.00   0.00   0.00    -0.12   0.06  -0.12
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.49   0.80   0.31     0.00   0.00   0.00    -0.06  -0.10  -0.04
     9   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04   0.07   0.11     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.11   0.04  -0.02     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.05  -0.07  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.08   0.03  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.90  -0.34   0.14     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3234.6500              3248.8873              3249.2845
 Red. masses --      1.1049                 1.1041                 1.1033
 Frc consts  --      6.8115                 6.8663                 6.8630
 IR Inten    --      8.3664                 8.0338                10.6319
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.19  -0.20   0.33
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.18   0.05
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.63  -0.22   0.56
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.23  -0.36  -0.56    -0.14   0.19   0.31     0.00   0.00   0.00
    15   6    -0.07   0.04   0.04    -0.05  -0.06  -0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.61  -0.22   0.13     0.26  -0.11   0.05     0.00   0.00   0.00
    19   1     0.04   0.07   0.02     0.53   0.68   0.13     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.18  -0.07   0.03     0.05  -0.02   0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3604.0232              3618.2138              3683.2658
 Red. masses --      1.0542                 1.0536                 1.0920
 Frc consts  --      8.0673                 8.1264                 8.7288
 IR Inten    --     44.6266                53.8179                73.0997
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00  -0.02  -0.06     0.00   0.00   0.00    -0.03  -0.07   0.01
     8   1     0.01   0.01   0.01     0.00   0.00   0.00     0.01   0.01   0.00
     9   1     0.25   0.63   0.48     0.00  -0.01  -0.01     0.15   0.40   0.33
    10   1    -0.20  -0.40   0.31     0.00   0.01   0.00     0.32   0.60  -0.49
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01  -0.01    -0.27   0.61  -0.32     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.01     0.10   0.11   0.65     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01  -0.05  -0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3686.0533              3884.3215              3893.8944
 Red. masses --      1.0934                 1.0655                 1.0655
 Frc consts  --      8.7529                 9.4720                 9.5181
 IR Inten    --     84.9334               261.4094               224.5993
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.05
    12   1     0.00   0.00   0.00    -0.01   0.00   0.01    -0.47  -0.32   0.82
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.25  -0.56   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.10   0.15   0.72     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.03   0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.34   0.52   0.78     0.00  -0.01  -0.01
    25   8     0.00   0.00   0.00     0.02  -0.03  -0.05     0.00   0.00   0.00
    26   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2709.513954790.492735704.37197
           X            0.99917  -0.02233  -0.03415
           Y            0.02253   0.99973   0.00567
           Z            0.03402  -0.00644   0.99940
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03197     0.01808     0.01518
 Rotational constants (GHZ):           0.66608     0.37673     0.31638
 Zero-point vibrational energy     610894.6 (Joules/Mol)
                                  146.00731 (Kcal/Mol)
 Warning -- explicit consideration of  25 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     39.48    41.61    64.80    73.32    97.01
          (Kelvin)            142.55   162.35   190.92   220.62   258.42
                              289.03   317.84   341.78   344.88   383.86
                              422.30   432.12   450.97   530.01   543.36
                              676.53   746.76   770.97   807.85   864.99
                              896.77   921.48   942.46  1012.88  1026.52
                             1112.30  1134.83  1223.62  1230.54  1398.06
                             1410.43  1543.05  1546.68  1589.85  1605.03
                             1700.27  1702.66  1724.38  1781.85  1808.57
                             1815.95  1875.49  1896.29  1985.03  1996.36
                             2041.63  2068.03  2114.59  2123.45  2171.51
                             2199.26  2221.84  2225.25  2242.47  2252.83
                             2458.63  2460.68  2583.08  2628.37  4531.11
                             4532.33  4562.83  4600.98  4644.36  4653.93
                             4674.42  4674.99  5185.38  5205.80  5299.39
                             5303.40  5588.67  5602.44
 
 Zero-point correction=                           0.232677 (Hartree/Particle)
 Thermal correction to Energy=                    0.249886
 Thermal correction to Enthalpy=                  0.250830
 Thermal correction to Gibbs Free Energy=         0.184641
 Sum of electronic and zero-point Energies=          -2747.368189
 Sum of electronic and thermal Energies=             -2747.350981
 Sum of electronic and thermal Enthalpies=           -2747.350037
 Sum of electronic and thermal Free Energies=        -2747.416226
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.806             59.742            139.308
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.671
 Vibrational            155.028             53.780             62.516
 Vibration     1          0.593              1.984              6.006
 Vibration     2          0.593              1.984              5.902
 Vibration     3          0.595              1.979              5.024
 Vibration     4          0.595              1.977              4.780
 Vibration     5          0.598              1.970              4.227
 Vibration     6          0.604              1.950              3.472
 Vibration     7          0.607              1.939              3.220
 Vibration     8          0.613              1.921              2.907
 Vibration     9          0.619              1.899              2.630
 Vibration    10          0.629              1.867              2.332
 Vibration    11          0.638              1.839              2.125
 Vibration    12          0.648              1.809              1.952
 Vibration    13          0.656              1.783              1.821
 Vibration    14          0.657              1.780              1.805
 Vibration    15          0.672              1.734              1.617
 Vibration    16          0.688              1.686              1.454
 Vibration    17          0.693              1.673              1.415
 Vibration    18          0.701              1.648              1.344
 Vibration    19          0.741              1.537              1.087
 Vibration    20          0.748              1.518              1.049
 Vibration    21          0.827              1.316              0.737
 Vibration    22          0.874              1.208              0.612
 Vibration    23          0.891              1.171              0.574
 Vibration    24          0.917              1.115              0.521
 Vibration    25          0.959              1.029              0.448
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.117878D-84        -84.928565       -195.555249
 Total V=0       0.124568D+23         22.095406         50.876552
 Vib (Bot)       0.106173D-99        -99.973986       -230.198609
 Vib (Bot)    1  0.754652D+01          0.877747          2.021087
 Vib (Bot)    2  0.716013D+01          0.854921          1.968529
 Vib (Bot)    3  0.459229D+01          0.662029          1.524379
 Vib (Bot)    4  0.405625D+01          0.608124          1.400258
 Vib (Bot)    5  0.305990D+01          0.485708          1.118383
 Vib (Bot)    6  0.207169D+01          0.316325          0.728365
 Vib (Bot)    7  0.181402D+01          0.258642          0.595545
 Vib (Bot)    8  0.153526D+01          0.186182          0.428700
 Vib (Bot)    9  0.132109D+01          0.120932          0.278456
 Vib (Bot)   10  0.111842D+01          0.048604          0.111914
 Vib (Bot)   11  0.992253D+00         -0.003377         -0.007777
 Vib (Bot)   12  0.895060D+00         -0.048148         -0.110865
 Vib (Bot)   13  0.826356D+00         -0.082833         -0.190730
 Vib (Bot)   14  0.818115D+00         -0.087186         -0.200752
 Vib (Bot)   15  0.725561D+00         -0.139326         -0.320810
 Vib (Bot)   16  0.650276D+00         -0.186902         -0.430358
 Vib (Bot)   17  0.633080D+00         -0.198541         -0.457158
 Vib (Bot)   18  0.602077D+00         -0.220348         -0.507370
 Vib (Bot)   19  0.494764D+00         -0.305602         -0.703675
 Vib (Bot)   20  0.479545D+00         -0.319171         -0.734918
 Vib (Bot)   21  0.358656D+00         -0.445322         -1.025391
 Vib (Bot)   22  0.311273D+00         -0.506858         -1.167084
 Vib (Bot)   23  0.296826D+00         -0.527499         -1.214611
 Vib (Bot)   24  0.276405D+00         -0.558454         -1.285887
 Vib (Bot)   25  0.248065D+00         -0.605434         -1.394063
 Vib (V=0)       0.112198D+08          7.049985         16.233192
 Vib (V=0)    1  0.806307D+01          0.906500          2.087294
 Vib (V=0)    2  0.767757D+01          0.885224          2.038303
 Vib (V=0)    3  0.511943D+01          0.709222          1.633043
 Vib (V=0)    4  0.458695D+01          0.661524          1.523214
 Vib (V=0)    5  0.360048D+01          0.556361          1.281068
 Vib (V=0)    6  0.263117D+01          0.420149          0.967430
 Vib (V=0)    7  0.238167D+01          0.376881          0.867800
 Vib (V=0)    8  0.211463D+01          0.325234          0.748879
 Vib (V=0)    9  0.191254D+01          0.281611          0.648434
 Vib (V=0)   10  0.172509D+01          0.236813          0.545282
 Vib (V=0)   11  0.161111D+01          0.207125          0.476924
 Vib (V=0)   12  0.152525D+01          0.183340          0.422157
 Vib (V=0)   13  0.146585D+01          0.166089          0.382434
 Vib (V=0)   14  0.145881D+01          0.163998          0.377619
 Vib (V=0)   15  0.138116D+01          0.140243          0.322922
 Vib (V=0)   16  0.132028D+01          0.120666          0.277844
 Vib (V=0)   17  0.130672D+01          0.116181          0.267517
 Vib (V=0)   18  0.128262D+01          0.108099          0.248906
 Vib (V=0)   19  0.120341D+01          0.080415          0.185162
 Vib (V=0)   20  0.119279D+01          0.076565          0.176298
 Vib (V=0)   21  0.111533D+01          0.047404          0.109153
 Vib (V=0)   22  0.108897D+01          0.037018          0.085236
 Vib (V=0)   23  0.108147D+01          0.034014          0.078320
 Vib (V=0)   24  0.107131D+01          0.029917          0.068886
 Vib (V=0)   25  0.105815D+01          0.024549          0.056526
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.308025D+07          6.488586         14.940522
 
                                                      Alanine_RR_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33    33 33       33333333                                      1111111111111111111111111111                                    
     88    66 66       22221111                                      8777555555444433332221111100998877776666555433332222221111      
     98    88 10       44329754                                      2910654420773188106539881077875587105420631776109643208531965422
     44    63 84       99588109                                      7509697499607980842789326552025093345031169088304708110333971597
 
     XX    XX XX       XXXXXXXX                                      XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX    X                                                         XXXXX             XXXXXXX         X   XX       X                
     XX                                                              XX                XX  XX          X                             
     XX                                                              XX                    XX                                        
      X                                                              XX                    XX                                        
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000723    0.000002412    0.000001091
      2        6           0.000000114    0.000005069    0.000004610
      3        6          -0.000001091    0.000004633    0.000004281
      4        1           0.000001338    0.000004035    0.000004453
      5        1          -0.000000128    0.000003934    0.000003135
      6        1          -0.000000598    0.000005870    0.000005146
      7        7           0.000000780    0.000000865    0.000001110
      8        1           0.000001344    0.000003217    0.000004492
      9        1           0.000001388   -0.000000325    0.000000611
     10        1           0.000002699    0.000000227    0.000001990
     11        8          -0.000001093    0.000004454    0.000003893
     12        1          -0.000001564    0.000004301    0.000002642
     13        8          -0.000001674    0.000001854    0.000000758
     14        1          -0.000000757   -0.000002797   -0.000003760
     15        6          -0.000002057   -0.000002497   -0.000004470
     16        8          -0.000001750   -0.000002061   -0.000002826
     17        1           0.000002777   -0.000003805   -0.000004443
     18        1          -0.000002633   -0.000001200   -0.000002559
     19        1          -0.000002683   -0.000002279   -0.000004550
     20        6           0.000000363   -0.000000897   -0.000004509
     21        1           0.000001560   -0.000002554   -0.000001121
     22        7           0.000001888   -0.000003119    0.000000973
     23        6           0.000000848   -0.000002807   -0.000004285
     24        1          -0.000003280   -0.000003239   -0.000005257
     25        8          -0.000002869   -0.000003881   -0.000004900
     26        1          -0.000000176   -0.000005661   -0.000003382
     27       29           0.000003136   -0.000001975    0.000001736
     28       17           0.000004841   -0.000001774    0.000005140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005870 RMS     0.000003047
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  1 12:56:00 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0103\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\01-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Trans
 _Neu_CuCl\\1,2\C,-1.842019779,0.4147825771,-1.4363609539\C,-2.65204942
 6,0.2301788099,-0.171628163\C,-3.9226097987,-0.5829090481,-0.371309832
 6\H,-4.4567581246,-0.6504069682,0.5703514909\H,-3.6944863593,-1.587901
 6033,-0.7149413039\H,-4.5683067875,-0.106752848,-1.0992200678\N,-1.763
 6903643,-0.3255180093,0.8622849356\H,-2.9138764385,1.2390624119,0.1409
 628683\H,-1.7622325368,-1.3363923905,0.8081350778\H,-2.1270592836,-0.0
 901606748,1.7747552147\O,-2.5680905507,0.6439513505,-2.5010147555\H,-2
 .001057784,0.8032701547,-3.2627798821\O,-0.6285617693,0.3940864699,-1.
 4541003158\H,3.5099990441,0.4181772072,-2.0383862561\C,2.8712583043,-0
 .4235371904,-1.7928653952\O,0.7950499499,-1.6564859032,0.5046586908\H,
 2.5348651592,0.856398679,1.2095322477\H,1.8922502806,-0.2643091168,-2.
 2344494113\H,3.3095273795,-1.3195222072,-2.2163520337\C,1.9372318671,-
 1.7545795193,0.0841184526\H,2.2393237966,1.4374193584,-0.2638331412\N,
 2.1122217011,0.623784199,0.3212569017\C,2.7702040823,-0.5505888092,-0.
 2740718732\H,1.9312029644,-3.6309320067,0.0861562782\O,2.5210773216,-2
 .8976950986,-0.1215658796\H,3.7621961501,-0.6912768079,0.142994416\Cu,
 0.1426912556,0.3083128771,0.6767871193\Cl,-0.2192402539,2.3362741067,1
 .6539255712\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.6008669\S2=0.
 753019\S2-1=0.\S2A=0.750007\RMSD=3.487e-09\RMSF=3.047e-06\ZeroPoint=0.
 2326775\Thermal=0.2498862\Dipole=0.8399882,-3.2222941,-1.403741\Dipole
 Deriv=2.349225,-0.107103,0.5935948,-0.1692686,0.4817215,-0.2656087,0.3
 468622,-0.271313,1.8315044,0.2813233,0.0121587,0.2935476,-0.1075441,0.
 2345177,-0.2138062,0.4049271,-0.068038,0.3518019,0.0150791,0.001036,-0
 .0982823,0.0304982,0.1140399,0.0295428,-0.0579488,0.0294989,-0.0138426
 ,0.0243519,-0.0355884,0.0700746,-0.0449734,0.0803512,-0.0121322,0.1087
 817,0.0108428,-0.0796174,0.0158521,0.0824436,0.0294377,-0.0013572,-0.1
 00438,-0.0597873,0.0112646,-0.0645005,0.0846025,-0.0056987,0.0097858,-
 0.0826761,0.0255389,0.0394908,0.0571319,-0.1101448,0.0456641,0.0301743
 ,-1.0197418,-0.1625739,-0.1748393,-0.1187325,-0.4335434,0.088162,-0.16
 23653,0.0627666,-0.5877813,0.0865239,-0.0082164,-0.0213136,-0.0080633,
 -0.0111086,0.0350867,0.0180581,-0.0095763,0.0334014,0.3105421,-0.06997
 31,-0.0391059,0.0042138,0.2015815,-0.0079148,-0.0414202,-0.0332693,0.2
 136955,0.2523591,0.0663508,0.054797,0.0591255,0.2588725,0.0459021,-0.0
 151547,0.0161252,0.263638,-0.8752984,0.0584762,-0.3913843,0.1650839,-0
 .499459,0.2382835,-0.7267227,0.2129898,-1.5080081,0.3024784,-0.0020724
 ,0.0128004,-0.0115108,0.4396135,-0.0158537,0.0440741,-0.0151907,0.5192
 244,-1.9513124,0.0311213,-0.4076308,0.0406413,-0.5146785,0.0499369,-0.
 0522215,0.0608506,-1.0819586,0.0424717,-0.0969586,0.022154,-0.107367,-
 0.0284621,0.048575,0.0255413,0.0161113,0.0268087,0.0383528,0.016415,0.
 024313,-0.0098003,-0.0429253,0.0063348,-0.0483277,-0.1013843,0.1074738
 ,-1.7942226,0.5559877,0.4762529,0.286072,-1.1812944,0.0048046,0.439144
 4,-0.2066554,-0.6338308,0.277671,0.005893,-0.0360987,0.0430738,0.21624
 47,-0.0064652,0.0130578,-0.0015137,0.2579474,-0.0365408,0.020817,-0.07
 34829,0.0061829,0.10243,0.0266924,-0.0208771,0.0180247,0.0345655,0.084
 9403,0.0648657,0.0326048,0.0798438,-0.0223795,-0.0710489,0.0296243,-0.
 0367496,0.0405936,2.1283988,-0.6994864,-0.6430239,-0.4442258,2.0090431
 ,-0.0250881,-0.6009102,0.2099971,0.6465079,0.290337,-0.0511144,0.02248
 47,0.0127879,0.2466777,-0.0157327,-0.0017299,0.0089556,0.2364796,-0.89
 70679,0.1368672,0.1788933,0.0829813,-0.6198066,-0.1124305,0.1986416,-0
 .1415432,-0.5169148,0.1414227,-0.1669874,0.0409158,-0.3048929,0.469036
 5,0.2607751,0.005379,0.2771725,0.200696,0.3214001,0.0172339,0.0419286,
 -0.0323325,0.5561355,-0.000771,0.0383142,-0.0062789,0.4315924,-0.74902
 89,0.3458297,0.0896452,0.6686424,-1.6900377,-0.1460896,0.1070482,-0.10
 62259,-0.4723979,-0.0071196,0.0612856,-0.019668,0.0524504,0.0048684,-0
 .0247944,-0.0450058,-0.0124676,0.0309663,2.0933724,-0.1766246,-0.02920
 96,-0.2549758,1.8476373,0.3570549,0.0974937,0.3341881,1.3924205,-0.720
 0708,0.0901315,0.0332708,0.0579083,-1.1581287,-0.2707593,-0.0053835,-0
 .2284808,-0.8397425\Polar=169.645942,-5.0366487,152.4538794,-4.4367695
 ,6.5042771,144.4059957\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\1.02578003
 ,-0.01438900,0.27244169,0.00833048,-0.08677157,0.69557640,-0.10961375,
 -0.01135273,0.04372241,0.53243071,-0.01416856,-0.10561525,0.01492699,-
 0.01692803,0.61137746,0.05903148,0.00844309,-0.16975541,-0.00844163,0.
 02059888,0.53660509,-0.02153669,-0.01228274,0.00921174,-0.15886888,-0.
 05532128,-0.01463189,0.54011060,-0.00322670,-0.00156920,0.00304385,-0.
 06214321,-0.12822184,-0.01099936,-0.05457272,0.59121826,0.02127300,0.0
 1938197,0.01355540,-0.00594244,-0.00242627,-0.08892205,-0.00859267,-0.
 01299146,0.63063755,-0.00216932,-0.00321539,-0.00575572,-0.01782428,-0
 .00391055,0.02720809,-0.11831157,-0.00707100,0.12040991,0.12852604,-0.
 00193174,-0.00171885,-0.00291884,-0.00988636,-0.00276368,0.01894036,-0
 .00720782,-0.05291740,0.01163911,0.01232140,0.05248398,-0.00268205,-0.
 00079196,-0.00043396,-0.00530793,-0.00122278,0.00511247,0.12372717,0.0
 1465094,-0.27159172,-0.13230091,-0.01442080,0.28866852,0.00144025,-0.0
 0067740,-0.00116118,0.00484852,-0.03108197,-0.01027896,-0.06750806,0.0
 6039125,0.02044198,-0.00373511,0.01543733,0.00342725,0.07198416,0.0006
 2331,-0.00014208,-0.00203370,0.00369527,-0.01731714,-0.00376082,0.0574
 4813,-0.29167503,-0.08258171,-0.00053149,0.00422760,0.00111714,-0.0594
 4928,0.31524460,0.00047465,0.00126844,-0.00003905,0.00017244,-0.002291
 78,-0.00180670,0.02033172,-0.08286025,-0.08110826,0.00536346,-0.027896
 19,-0.00748923,-0.02129695,0.09121412,0.08060743,-0.00120006,0.0009557
 5,-0.00192725,-0.01476869,0.01478623,-0.01785742,-0.15321000,0.0747386
 2,-0.11449847,0.01233771,-0.00843281,0.01139347,-0.00399811,0.00240461
 ,-0.00385826,0.16412378,0.00025096,0.00063346,0.00056372,-0.00986358,0
 .00904517,-0.01434363,0.07845467,-0.11086475,0.08889594,0.00013090,-0.
 00111164,-0.00001817,0.01782334,-0.01169312,0.02190150,-0.08077591,0.1
 1467370,-0.00004525,-0.00025387,-0.00060014,-0.00042613,0.00127079,-0.
 00286304,-0.11852406,0.08722638,-0.18275077,-0.01802801,0.01232557,-0.
 01735790,0.00844554,-0.00504167,0.00910221,0.12756605,-0.09564444,0.19
 402982,0.00512903,-0.00467306,0.00557592,-0.13015791,0.01659985,-0.031
 80426,-0.02765286,0.01995695,-0.03379679,0.00325128,0.00142179,0.00043
 859,0.00262493,0.00010421,0.00071038,-0.00701959,-0.00609888,-0.001565
 25,0.35890840,0.00170767,-0.00215479,0.00186239,0.04522259,-0.11797034
 ,0.02955617,-0.00845571,0.00870636,-0.01184868,0.00071403,0.00045743,-
 0.00031900,-0.00021901,0.00178581,-0.00030165,-0.00321996,-0.00114595,
 -0.00057567,-0.07011084,0.68253140,-0.02019601,0.01695744,-0.03384363,
 -0.06176430,0.02021130,-0.14992886,-0.01087021,0.00654988,-0.01010954,
 0.00064500,-0.00007681,0.00156190,0.00165346,0.00051714,0.00017313,-0.
 00213268,-0.00153349,0.00087339,-0.06681796,0.05951478,0.67020340,-0.0
 0635979,0.02044425,0.00838810,-0.06548119,0.06342015,0.02078267,0.0062
 0807,-0.02997243,-0.01062796,0.00144080,0.00085474,0.00038298,-0.00498
 535,-0.00335208,-0.00054142,0.00118513,0.00089705,0.00009593,-0.007783
 75,0.02268232,0.00280822,0.07784607,0.00197220,0.00520132,-0.00328462,
 0.06343302,-0.28550650,-0.07258302,0.00215157,-0.01640241,-0.00656827,
 0.00076622,0.00074299,0.00054097,-0.00315148,-0.00044028,-0.00023885,0
 .00019336,0.00087033,-0.00015636,0.00589743,-0.01399878,-0.00021892,-0
 .07048516,0.31091545,0.00699486,-0.03304807,-0.00737114,0.02717980,-0.
 08737765,-0.08378329,-0.00043483,-0.00318648,-0.00033658,-0.00036429,0
 .00064972,0.00044800,-0.00058206,0.00008846,0.00100873,0.00004222,-0.0
 0027913,0.00024731,-0.01173431,0.03139525,0.00368306,-0.02010310,0.079
 94272,0.09009105,0.00034577,-0.00066391,0.00083092,-0.00353304,0.02782
 146,0.00029452,0.00087354,0.00106077,0.00182638,-0.00050570,0.00004913
 ,0.00003580,-0.00043975,-0.00054915,-0.00081836,0.00049470,-0.00034859
 ,0.00016538,-0.03880895,-0.02748961,-0.00382585,-0.00224110,0.00175677
 ,-0.00428483,0.04526942,0.00062739,-0.00106112,0.00082509,-0.00042541,
 -0.01170746,0.00018654,-0.00115639,0.00292575,-0.00108371,0.00030627,0
 .00005349,0.00009614,0.00086347,-0.00004047,-0.00032725,-0.00074626,-0
 .00023435,-0.00017720,0.00992543,-0.44698104,-0.02854460,0.00031975,0.
 00074756,0.00184023,-0.00488465,0.46808271,-0.00202926,0.00233030,0.00
 017358,0.00003210,0.03044036,0.00187413,0.00092032,0.00071027,0.001532
 15,0.00001392,-0.00026734,-0.00001488,-0.00067122,-0.00096128,-0.00092
 231,0.00034169,-0.00015465,-0.00016334,-0.00148348,-0.02047079,-0.0697
 9363,-0.00260028,0.00174148,-0.00340653,0.00638915,0.02690120,0.070164
 71,-0.00546272,0.00091888,-0.00127871,0.00669871,-0.00581199,-0.027345
 25,0.00073976,0.00033930,-0.00089985,-0.00117241,-0.00038507,0.0001604
 1,0.00001235,0.00009908,0.00008180,-0.00030155,0.00016375,0.00037129,-
 0.09763573,0.05312655,0.15568197,0.00116251,-0.00008406,0.00004142,-0.
 00109267,-0.00274651,-0.00185872,0.10021049,0.00264226,-0.00107849,0.0
 0275380,-0.00808251,0.00301984,0.01563355,-0.00005435,-0.00041983,-0.0
 0044514,-0.00029964,0.00025851,-0.00003624,0.00000154,0.00005459,-0.00
 000905,-0.00002925,0.00003989,0.00012824,0.04014960,-0.08033529,-0.074
 90038,-0.00016894,-0.00000906,0.00128091,0.01631759,-0.00804272,-0.040
 38878,-0.04930036,0.08526137,-0.00357158,0.00165537,-0.00193077,0.0102
 3178,-0.00415648,-0.02339450,0.00042544,-0.00051427,0.00054385,-0.0005
 0007,-0.00020147,0.00029935,0.00000121,0.00010919,0.00001062,0.0001009
 0,0.00028823,0.00034768,0.12442893,-0.08742608,-0.37900575,0.00061628,
 -0.00024269,0.00199666,0.00108247,0.00146129,0.00046821,-0.13446104,0.
 08894912,0.40070228,-0.18712378,0.01759604,-0.08026264,0.01318572,-0.0
 0313092,0.00922020,-0.00206830,-0.00041580,0.00115350,0.00059419,-0.00
 021628,0.00073150,0.00006306,0.00016350,-0.00010817,0.00062081,-0.0009
 4331,0.00170049,0.00039137,0.00034761,0.00370487,0.00007828,0.00043575
 ,-0.00014493,-0.00020567,-0.00017317,0.00026371,0.00106428,-0.00058731
 ,0.00071150,0.49084946,0.02120103,-0.08223750,0.05186962,0.00382006,0.
 01044600,0.00683345,0.00027941,0.00037361,-0.00005984,0.00029039,0.000
 11900,0.00024629,-0.00001614,0.00002526,-0.00016644,-0.00016519,-0.000
 45902,0.00064388,-0.00013784,0.00085559,0.00234952,-0.00131853,-0.0003
 3533,0.00244714,-0.00003945,0.00005208,-0.00021076,0.00032531,-0.00037
 182,0.00012953,0.01227850,0.07322808,-0.09737396,0.05182846,-0.3153201
 8,-0.02048746,0.00785946,-0.03162776,-0.00122735,-0.00099757,-0.003213
 70,0.00085373,0.00084165,-0.00020707,0.00001614,0.00078289,0.00028276,
 0.00049868,0.00071700,-0.00117019,0.00377156,0.00054645,-0.01046917,-0
 .00069383,0.00128952,-0.00121540,-0.00034658,-0.00055522,-0.00042104,-
 0.00121724,0.00214730,-0.00076301,-0.06947206,-0.13685752,0.69052093,0
 .02406833,0.00567278,-0.02805183,-0.00224451,0.00032627,-0.00247753,-0
 .00054724,0.00008086,-0.00002795,0.00016566,-0.00004226,0.00009178,0.0
 0005974,-0.00003539,0.00004263,0.00032561,-0.00009405,0.00019578,0.000
 22029,0.00015460,-0.00126872,-0.00009674,0.00010827,-0.00007260,-0.000
 02312,-0.00000922,-0.00003759,-0.00009534,0.00020687,-0.00017481,-0.23
 024097,-0.05279653,0.25425503,0.21209868,-0.00465821,0.00088213,0.0103
 4103,0.00022837,0.00523885,0.00132688,0.00043874,0.00007481,-0.0002567
 7,0.00011812,0.00000592,0.00007030,-0.00002168,-0.00001845,-0.00013713
 ,0.00004254,-0.00005523,0.00004604,0.00022331,0.00059044,-0.00007451,-
 0.00064196,-0.00008383,0.00113223,-0.00003231,0.00003343,-0.00011174,0
 .00006008,0.00000520,-0.00003750,-0.04136729,-0.03089980,0.06585763,0.
 04703859,0.02926134,0.01949368,0.01053791,-0.04906274,-0.00492809,0.00
 217062,-0.00043206,-0.00028810,0.00006024,0.00075869,-0.00001554,-0.00
 022553,0.00022029,0.00007903,0.00002855,-0.00007935,0.00044114,-0.0000
 0917,0.00002608,0.00036421,-0.00029722,-0.00043192,0.00001449,-0.00045
 731,0.00032083,0.00003784,0.00005168,-0.00009627,-0.00028032,0.0001444
 2,-0.00012796,0.20274660,0.06620593,-0.33056250,-0.22515660,-0.0752675
 0,0.37108661,-0.71397786,0.00054219,0.05300745,-0.04162143,0.00550534,
 0.00252619,0.00139611,0.00185123,0.00852002,-0.00262719,-0.00214912,-0
 .00005887,-0.00023533,-0.00079649,-0.00052535,0.00077270,0.00013235,-0
 .00028415,0.00346445,0.00052066,-0.00391698,-0.00152227,-0.00269589,0.
 00315324,-0.00024936,-0.00029041,0.00062600,0.00115359,-0.00004737,-0.
 00014028,-0.08875011,0.01726709,-0.07293399,-0.00376555,-0.00157061,0.
 00797216,0.84957313,0.00654655,-0.08453477,0.00813510,0.00012183,0.027
 06257,0.00380698,-0.00032469,-0.00032501,-0.00287152,0.00056447,0.0002
 5245,0.00013062,0.00021264,-0.00009325,-0.00017522,-0.00014239,-0.0000
 6063,0.00004174,-0.00176147,0.00097535,0.00128159,-0.00372110,-0.00124
 304,0.00482895,0.00096611,0.00017431,-0.00066037,-0.00098337,-0.000124
 68,-0.00048549,0.01657224,0.02795593,0.00637495,-0.00061850,-0.0049622
 8,-0.00302738,-0.01751644,0.03990490,0.03326928,0.00676715,-0.12442679
 ,0.03031121,0.00449173,0.00610506,0.00085460,-0.00141548,-0.00659503,0
 .00203702,0.00133494,0.00073019,-0.00008599,0.00044554,0.00013967,0.00
 046204,-0.00011304,0.00032397,0.00780714,0.00101523,-0.00764045,0.0008
 9802,-0.00001172,-0.00121738,0.00018494,-0.00026776,0.00013243,0.00189
 887,0.00087037,0.00098787,-0.07754221,0.00812397,-0.00176072,0.0028337
 9,-0.00319051,0.00977319,-0.00119129,-0.01777734,0.13905365,0.00028486
 ,0.00000407,0.00011844,-0.00002920,-0.00000615,-0.00002130,0.00000390,
 0.00000548,0.00001968,-0.00000757,-0.00000522,0.00000085,0.00000142,-0
 .00000205,-0.00000174,-0.00000002,-0.00000004,-0.00000139,-0.00000842,
 -0.00000060,0.00002151,-0.00000277,-0.00000416,0.00000519,0.00001042,0
 .00000390,-0.00000610,-0.00000443,-0.00000375,-0.00000315,-0.00012153,
 0.00001981,-0.00012948,0.00000337,-0.00000528,0.00002721,-0.00042246,0
 .00013380,0.00006999,0.15906698,0.00003499,-0.00000856,0.00001806,0.00
 000593,-0.00000842,0.00001957,-0.00000164,0.00000511,-0.00000534,-0.00
 000017,-0.00000064,0.00000058,0.00000089,-0.00000104,0.00000035,-0.000
 00249,-0.00000175,-0.00000134,-0.00004472,0.00000065,0.00000591,-0.000
 00109,0.00000067,-0.00000028,0.00001650,0.00000520,-0.00000390,-0.0000
 0322,-0.00000031,-0.00000651,-0.00001504,0.00000768,-0.00002178,-0.000
 00078,-0.00000287,0.00000388,-0.00004367,-0.00001368,-0.00002928,0.144
 61846,0.23945307,0.00002590,0.00000658,0.00001787,-0.00002935,0.000012
 15,-0.00005085,0.00000503,-0.00000833,0.00001641,-0.00000328,-0.000000
 73,-0.00000074,-0.00000108,0.00000046,-0.00000106,0.00000568,0.0000028
 7,0.00000161,0.00008893,-0.00001047,-0.00000490,0.00000373,-0.00000409
 ,0.00000657,-0.00008286,-0.00000786,0.00001809,0.00000912,-0.00000777,
 0.00001168,-0.00001222,0.00000790,-0.00000480,0.00000045,-0.00000179,0
 .00000380,-0.00009392,0.00001180,0.00009792,-0.04035981,-0.05303643,0.
 07131719,-0.00021174,0.00000807,-0.00004271,0.00005319,-0.00004771,0.0
 0008415,-0.00001093,0.00001658,-0.00004709,0.00001184,0.00000583,0.000
 00095,-0.00000100,0.00000082,0.00000431,-0.00001268,-0.00000668,-0.000
 00149,-0.00011955,-0.00000020,-0.00003716,0.00000119,0.00001201,-0.000
 01619,0.00006480,0.00000933,-0.00001998,-0.00000760,0.00001136,-0.0000
 1726,0.00014038,-0.00001737,0.00011879,-0.00000687,0.00000434,-0.00003
 005,0.00041662,-0.00015478,-0.00029484,-0.15353270,-0.13280855,0.03524
 333,0.62469685,-0.00005849,0.00005094,-0.00007972,0.00001386,0.0000180
 3,0.00001298,-0.00000072,-0.00001512,0.00000074,0.00000238,0.00000300,
 -0.00000059,0.00000200,0.00000232,0.00000102,0.00000377,0.00000332,0.0
 0000245,0.00000499,0.00009453,0.00003715,-0.00000719,0.00000202,-0.000
 01238,0.00016758,-0.00000980,-0.00003047,-0.00001354,0.00001328,0.0000
 0329,0.00004071,-0.00003772,0.00003753,-0.00000121,0.00000493,-0.00000
 691,0.00025222,0.00026223,0.00005736,-0.13375001,-0.22618499,0.0455403
 0,-0.00550548,0.63402309,-0.00033815,0.00000162,-0.00019362,0.00010881
 ,-0.00006300,0.00015407,-0.00001902,0.00002257,-0.00007375,0.00001818,
 0.00000964,0.00000130,0.00000227,0.00000174,0.00000462,-0.00001738,-0.
 00000913,-0.00000212,-0.00022770,0.00002479,-0.00002516,0.00000118,0.0
 0001666,-0.00002405,0.00013621,0.00002108,-0.00002611,-0.00000883,0.00
 002164,-0.00002716,0.00020412,-0.00002495,0.00018885,-0.00001019,0.000
 00460,-0.00004784,0.00111695,-0.00023544,-0.00034158,0.03676111,0.0494
 9694,-0.06255767,0.00768146,0.01413839,0.49300809,0.00482184,-0.000358
 40,0.00170171,0.00020598,-0.00099025,0.00252710,-0.00023389,0.00068264
 ,-0.00057675,0.00000568,-0.00006535,0.00007119,0.00005181,-0.00009590,
 0.00001889,-0.00032469,-0.00019998,-0.00013563,-0.01093827,0.00380811,
 0.00096806,-0.00026388,0.00012958,-0.00021414,0.00314231,0.00163852,-0
 .00073318,-0.00107029,0.00022086,-0.00072886,-0.00201983,0.00027013,-0
 .00263914,-0.00000477,-0.00009471,0.00046827,-0.00507683,0.00297930,-0
 .00454229,0.00038590,-0.00035066,0.00369170,-0.00446999,-0.00658300,-0
 .00615924,0.72243466,-0.00426265,0.00004180,-0.00069798,-0.00029248,0.
 00080588,-0.00118425,0.00013756,-0.00044465,0.00028390,0.00001621,0.00
 005584,-0.00003848,-0.00001898,0.00006015,0.00000108,0.00018469,0.0001
 1910,0.00008044,0.00573838,0.00112023,-0.00028431,0.00007084,-0.000013
 52,-0.00000901,0.00055520,-0.00023125,-0.00001729,0.00020070,0.0000923
 7,0.00041709,0.00185028,-0.00027479,0.00196189,-0.00001284,0.00007258,
 -0.00040151,0.00549639,-0.00186395,0.00413343,0.00005992,0.00009834,0.
 00118246,-0.00192512,-0.00194900,-0.00068010,-0.06001561,0.17136620,0.
 00126521,0.00025543,-0.00040392,-0.00002190,0.00052692,-0.00082602,0.0
 0011883,-0.00016942,0.00026924,-0.00003637,-0.00001327,-0.00000545,-0.
 00000395,0.00000715,-0.00001103,0.00009321,0.00006083,0.00002109,0.002
 09844,-0.00100647,0.00142003,0.00001119,-0.00007542,0.00011057,-0.0006
 0191,-0.00028535,0.00006066,-0.00011784,-0.00011165,-0.00000159,-0.000
 53150,-0.00004781,-0.00025765,0.00001581,-0.00002018,0.00009328,-0.001
 90180,0.00089081,-0.00037564,0.00009503,0.00027248,0.00035116,-0.00242
 056,-0.00251322,0.00194568,-0.25064621,0.02225839,0.13066422,0.0004743
 2,-0.00006743,-0.00013630,0.00006330,0.00014514,-0.00010489,0.00001582
 ,-0.00002305,0.00007128,-0.00001192,-0.00000692,-0.00000018,0.00000195
 ,0.00000021,-0.00000460,0.00001671,0.00001096,-0.00000304,-0.00010971,
 -0.00003877,0.00101103,-0.00002983,-0.00000774,0.00000313,0.00002766,0
 .00000735,0.00002429,-0.00020965,-0.00013533,-0.00000997,-0.00027656,0
 .00008236,-0.00019490,0.00000716,-0.00001338,0.00005113,-0.00089828,-0
 .00010150,-0.00008443,0.00006743,-0.00004393,-0.00027827,-0.00176828,0
 .00422944,0.00146161,0.00025332,-0.00043859,0.00079407,0.11803409,-0.0
 0017390,0.00004334,-0.00004095,0.00000632,0.00003195,-0.00003839,0.000
 00599,-0.00002397,0.00000847,0.00000127,0.00000237,-0.00000180,-0.0000
 0258,0.00000234,-0.00000087,0.00000701,0.00000527,0.00000227,0.0000145
 3,0.00001103,0.00011472,0.00000572,-0.00000027,0.00000184,0.00000581,-
 0.00001052,-0.00000056,-0.00001134,0.00000085,0.00001317,0.00007396,-0
 .00003839,0.00007889,-0.00000114,0.00000520,-0.00001573,0.00017301,0.0
 0003498,0.00004161,0.00013036,0.00015490,0.00002408,0.00165419,-0.0037
 1071,-0.00020614,-0.00027019,0.00017047,0.00038661,0.03037939,0.086451
 02,-0.00045534,0.00004725,-0.00008924,-0.00005262,0.00003370,-0.000067
 73,0.00000150,-0.00003680,0.00000384,0.00000529,0.00000740,-0.00000492
 ,-0.00000227,0.00000635,0.00000194,0.00001407,0.00000777,0.00000832,0.
 00029976,0.00004418,-0.00035676,0.00000797,0.00000100,-0.00000100,-0.0
 0001097,-0.00003631,0.00000797,0.00009087,0.00005165,0.00005186,0.0002
 4215,-0.00007189,0.00024235,-0.00000116,0.00001131,-0.00004736,0.00070
 502,0.00002445,0.00036000,-0.00011695,-0.00000033,0.00018571,0.0014277
 0,-0.00272921,-0.00064684,0.00002262,0.00066448,-0.00044483,0.15884947
 ,0.08047612,0.38147983,-0.00098509,0.00007532,-0.00031060,0.00006677,-
 0.00001246,0.00004121,-0.00001106,-0.00001626,-0.00003857,0.00001607,0
 .00001140,-0.00000236,-0.00000111,0.00000557,0.00000288,0.00000128,0.0
 0000145,0.00000343,0.00002992,0.00000738,-0.00003600,0.00000841,0.0000
 1000,-0.00001710,-0.00001812,-0.00000969,0.00000874,0.00000729,0.00000
 772,0.00000783,0.00023730,-0.00007198,0.00028173,-0.00001616,0.0000160
 1,-0.00005349,-0.00008448,0.00003441,0.00009962,-0.01537911,0.00423553
 ,-0.00700914,-0.28854222,0.03720032,-0.10330844,0.00051736,0.00032747,
 -0.00030170,0.00015254,-0.00017906,0.00003527,0.30551684,0.00012802,-0
 .00006527,0.00010972,-0.00001925,0.00002057,-0.00001376,0.00000151,0.0
 0000655,0.00001044,-0.00000384,-0.00000466,0.00000010,-0.00000129,-0.0
 0000124,-0.00000082,0.00000035,-0.00000077,-0.00000195,-0.00001005,-0.
 00001356,0.00000547,-0.00000309,-0.00000347,0.00000854,-0.00001703,0.0
 0000252,0.00000590,-0.00000008,-0.00000218,-0.00000271,-0.00005073,0.0
 0002918,-0.00005177,0.00000638,-0.00000321,0.00001243,-0.00004695,-0.0
 0020846,-0.00003818,-0.02409022,0.00594709,-0.01206061,0.03682013,-0.0
 5984536,0.01685416,-0.00002784,0.00005940,-0.00021855,-0.00001907,-0.0
 0011629,0.00002523,-0.04044571,0.05674206,0.00097333,-0.00004698,0.000
 37194,-0.00008938,0.00000952,-0.00004957,0.00001380,0.00002287,0.00005
 645,-0.00002341,-0.00001789,0.00000398,0.00000186,-0.00000901,-0.00000
 476,-0.00000166,-0.00000235,-0.00000566,-0.00005492,-0.00001441,0.0000
 5987,-0.00001099,-0.00001578,0.00002420,0.00001063,0.00001787,-0.00001
 396,-0.00000965,-0.00001420,-0.00001463,-0.00041720,0.00007432,-0.0004
 5767,0.00000206,-0.00001547,0.00009780,-0.00123214,0.00032957,0.000140
 81,0.00756464,-0.00232694,0.00330574,-0.09925947,0.01523659,-0.0970107
 3,0.00111864,-0.00019397,-0.00006119,-0.00002738,0.00018898,0.00029557
 ,0.11120691,-0.01952052,0.10690267,0.00032430,-0.00001389,0.00015403,-
 0.00003740,0.00001091,-0.00003239,0.00000576,0.00000562,0.00002709,-0.
 00000902,-0.00000700,0.00000055,-0.00000064,-0.00000323,-0.00000247,0.
 00000144,0.00000033,-0.00000187,-0.00000678,-0.00000231,0.00003359,-0.
 00000427,-0.00000610,0.00000972,-0.00000274,0.00000543,-0.00000059,-0.
 00000487,-0.00000711,-0.00000259,-0.00014643,0.00002818,-0.00015501,0.
 00000551,-0.00000231,0.00003444,-0.00054267,0.00006631,0.00007251,0.00
 960471,-0.01691116,-0.00957449,-0.09942070,0.09855392,0.04555896,0.000
 30663,-0.00024576,0.00003706,-0.00002582,0.00016269,-0.00003296,-0.009
 86684,0.02497647,0.01338667,0.10109219,-0.00008773,0.00000718,-0.00003
 992,0.00000486,0.00000470,-0.00000608,0.00000078,-0.00000527,-0.000001
 25,0.00000172,0.00000172,-0.00000056,-0.00000043,0.00000104,-0.0000000
 3,0.00000170,0.00000106,0.00000096,0.00002405,-0.00000716,-0.00000356,
 0.00000108,0.00000071,-0.00000067,-0.00001304,-0.00000336,0.00000402,0
 .00000433,0.00000102,0.00000401,0.00003484,-0.00000806,0.00004254,-0.0
 0000144,0.00000136,-0.00000901,0.00010399,-0.00003462,-0.00000227,0.01
 139381,-0.01922474,-0.01000235,0.09966021,-0.25342746,-0.09488173,0.00
 034874,0.00016189,0.00006886,0.00006843,0.00041281,0.00019182,0.000177
 02,-0.00194347,-0.00041924,-0.10690766,0.26893576,0.00001560,0.0000020
 0,0.00002767,-0.00002610,0.00003620,-0.00004488,0.00000492,-0.00001360
 ,0.00002055,-0.00000309,-0.00000101,-0.00000137,-0.00000030,0.00000096
 ,-0.00000084,0.00000714,0.00000416,0.00000178,0.00007719,0.00003368,0.
 00001963,-0.00000373,-0.00000321,0.00000213,0.00001720,-0.00000994,0.0
 0000002,-0.00000278,-0.00000347,0.00001240,-0.00000785,-0.00000353,-0.
 00000037,0.00000269,0.00000083,0.00000286,-0.00011044,0.00002586,0.000
 09557,-0.00444223,0.00671724,0.00336740,0.04377077,-0.08955514,-0.0944
 1627,-0.00028535,0.00048165,-0.00011956,0.00139511,-0.00105916,-0.0005
 1446,-0.00434996,0.01289812,0.00650661,-0.05036610,0.10061025,0.102434
 13,-0.00528205,0.00037725,-0.00165139,-0.00061281,0.00085747,-0.001618
 00,0.00011687,-0.00052750,0.00036177,0.00002240,0.00007096,-0.00005851
 ,-0.00004992,0.00008062,-0.00000853,0.00024635,0.00014572,0.00010384,0
 .00424361,0.00017395,-0.00033779,0.00014403,-0.00006315,0.00006133,-0.
 00234390,-0.00040544,0.00061747,0.00029508,-0.00005579,0.00055763,0.00
 211498,-0.00029128,0.00260937,0.00000695,0.00009524,-0.00047821,0.0050
 4261,-0.00240958,0.00364681,0.00062539,0.00138714,-0.00328353,-0.00123
 025,0.00357755,0.01313723,-0.60665142,0.01692407,0.19348628,-0.0006373
 5,0.00110416,0.00020368,0.00121172,0.00147238,-0.00325874,-0.00056854,
 -0.00073993,0.00129405,0.90660103,0.00274186,-0.00019688,0.00087334,0.
 00022226,-0.00015390,0.00042941,0.00001050,0.00019317,-0.00003745,-0.0
 0003537,-0.00004514,0.00002606,0.00001144,-0.00003789,-0.00000075,-0.0
 0007801,-0.00004602,-0.00003515,-0.00041080,-0.00051333,0.00021159,-0.
 00004692,0.00000574,-0.00001706,0.00113245,-0.00012316,-0.00025278,-0.
 00006310,0.00006728,-0.00024602,-0.00113708,0.00020714,-0.00133842,0.0
 0000892,-0.00003999,0.00025549,-0.00281496,0.00063881,-0.00073940,0.00
 067582,0.00066228,-0.00486183,-0.00282512,0.00378625,0.01872903,-0.003
 40320,-0.12633482,0.00094612,-0.00099981,-0.00195799,-0.00069730,-0.00
 036616,0.00009655,-0.00155874,0.00133172,-0.00044471,-0.00204144,-0.04
 741908,0.75280249,0.00139010,-0.00012285,0.00044578,0.00031632,-0.0002
 9291,0.00062957,-0.00005160,0.00017000,-0.00015718,0.00000515,-0.00001
 556,0.00001828,0.00001295,-0.00001971,0.00000935,-0.00008933,-0.000047
 81,-0.00003511,-0.00170291,0.00008946,0.00047360,-0.00005704,0.0000343
 9,-0.00004855,0.00104932,0.00020713,-0.00035076,-0.00020553,0.00007518
 ,-0.00022241,-0.00054291,0.00004285,-0.00071294,-0.00000714,-0.0000194
 5,0.00012673,-0.00126092,0.00093142,-0.00154533,-0.00039137,-0.0004086
 0,-0.00716305,0.02445992,0.03167555,-0.01366262,0.19462232,-0.00554094
 ,-0.15378146,-0.00006051,-0.00247402,0.00009888,0.00019685,0.00067857,
 0.00123771,0.00066194,-0.00008041,-0.00003161,-0.24234758,0.01433208,0
 .34811278,-0.00090037,0.00012657,-0.00003780,-0.00009115,-0.00023738,0
 .00020707,-0.00005195,0.00004788,-0.00011462,0.00002336,0.00001425,0.0
 0000052,0.00000372,0.00000382,0.00000454,-0.00002620,-0.00001797,-0.00
 000330,-0.00068943,0.00064291,-0.00064736,-0.00000641,0.00002365,-0.00
 003569,0.00013874,0.00002428,-0.00003116,0.00002452,0.00002078,-0.0000
 1908,0.00038930,-0.00014610,0.00031440,-0.00000771,0.00001939,-0.00007
 568,0.00114609,0.00007286,-0.00000307,-0.00054700,-0.00000593,0.000735
 03,0.00238999,-0.00021268,-0.00095536,0.00025013,-0.00219506,-0.000940
 42,0.00150023,0.01621737,-0.01266874,0.00001016,-0.00050771,-0.0001131
 3,-0.00042108,-0.00015640,-0.00029073,-0.00338383,-0.00016876,0.001148
 81,0.04405826,-0.00059262,0.00008534,-0.00015023,0.00001335,0.00007017
 ,-0.00007548,0.00000619,-0.00005038,0.00000980,0.00000658,0.00000909,-
 0.00000611,-0.00000309,0.00000787,0.00000163,0.00001725,0.00001232,0.0
 0000844,0.00021322,0.00004309,0.00002190,0.00000774,0.00000214,-0.0000
 0927,0.00002630,-0.00003116,0.00000268,0.00000608,0.00001654,0.0000336
 1,0.00026949,-0.00008853,0.00028886,-0.00000501,0.00001816,-0.00005615
 ,0.00073091,0.00019126,0.00009560,0.00033789,0.00013801,-0.00098902,-0
 .00128217,0.00295696,0.00154944,-0.00014233,0.00077666,0.00023149,0.00
 007352,0.00920976,-0.00722634,-0.00017648,-0.00013973,-0.00076200,-0.0
 0004485,0.00039952,0.00078015,0.00387640,-0.00290609,-0.00157521,0.038
 28175,0.32842507,-0.00016140,0.00002669,-0.00001430,0.00005611,-0.0000
 6462,0.00008180,-0.00000836,0.00001404,-0.00003578,0.00000601,0.000002
 59,0.00000056,-0.00000040,0.,0.00000270,-0.00001091,-0.00000467,-0.000
 00303,-0.00015370,-0.00002905,0.00005569,0.00000849,0.00000749,-0.0000
 0913,0.00001452,0.00001479,-0.00001156,-0.00001999,0.00000631,-0.00001
 981,0.00007816,-0.00001733,0.00004604,-0.00000854,0.00000091,-0.000013
 71,0.00005892,-0.00011877,-0.00009142,0.00108334,0.00012186,-0.0002370
 9,-0.00020897,-0.00192168,0.00144106,-0.00041098,-0.00028764,0.0003405
 4,0.00717366,0.03167414,-0.02087313,-0.00050759,-0.00038307,-0.0001224
 5,-0.00008983,0.00035422,-0.00054383,0.00265977,-0.00255624,-0.0019285
 0,-0.03223330,-0.19254414,0.21112482,0.00200753,-0.00025026,0.00054204
 ,0.00008317,-0.00063675,0.00057090,-0.00003995,0.00039590,-0.00021405,
 -0.00000276,-0.00003622,0.00004370,0.00001857,-0.00004374,0.00000401,-
 0.00014620,-0.00009297,-0.00005092,-0.00062616,0.00020887,0.00118957,0
 .00002938,0.00002066,0.00001031,-0.00029209,0.00023666,-0.00000771,-0.
 00048913,-0.00021778,-0.00033838,-0.00097911,0.00039531,-0.00118478,-0
 .00000563,-0.00005898,0.00020517,-0.00289026,-0.00027074,-0.00153028,0
 .00025776,0.00037230,-0.00121928,-0.00124822,0.00449647,0.00342077,0.0
 0457613,-0.01262379,-0.00173441,-0.11715948,-0.03233641,-0.14330525,0.
 00068973,-0.00074030,0.00043475,0.00186202,-0.00045328,0.00038961,0.00
 260563,-0.00654094,-0.00240821,-0.04085200,-0.03252159,0.02586808,0.33
 728850,0.00003162,-0.00000440,-0.00005414,-0.00042122,-0.00025210,0.00
 021140,-0.00004718,0.00010471,-0.00009226,0.00000643,0.00000327,0.0000
 0672,0.00000614,-0.00000783,-0.00000175,-0.00002989,-0.00003568,-0.000
 01146,-0.00182634,0.00351302,0.00009192,-0.00004768,-0.00000653,-0.000
 00538,0.00086422,0.00005372,-0.00007666,-0.00037732,-0.00014831,-0.000
 04445,-0.00009283,-0.00003366,-0.00009482,-0.00000099,-0.00000713,0.00
 001105,-0.00059167,0.00035843,-0.00003957,-0.00005982,0.00142380,0.001
 31956,0.00078136,-0.00404209,-0.00453862,0.00195196,-0.00946076,-0.001
 50559,-0.03641688,-0.08446574,-0.07085536,-0.00057968,0.00053398,0.000
 70881,-0.00019743,0.00073550,0.00001535,0.01303502,-0.03967588,-0.0150
 6658,-0.06117258,-0.31249300,0.18445675,0.02007575,0.66124117,0.001628
 49,-0.00010187,-0.00048020,0.00041832,0.00083230,-0.00065455,0.0001335
 9,-0.00022697,0.00038699,-0.00005256,-0.00002528,-0.00000938,-0.000010
 84,0.00000579,-0.00001518,0.00011095,0.00007820,0.00000974,0.00069818,
 -0.00048621,0.00407935,-0.00004198,-0.00005555,0.00003132,0.00010508,-
 0.00005245,0.00007922,-0.00068015,-0.00039864,0.00003286,-0.00090378,0
 .00023587,-0.00050234,0.00002819,-0.00004463,0.00014866,-0.00312511,-0
 .00028853,-0.00058552,-0.00039664,-0.00020387,0.00264621,0.02022951,-0
 .03926311,-0.01970930,-0.00069721,0.00407467,0.00247427,-0.18251513,-0
 .08095519,-0.35578312,-0.00034543,0.00011444,0.00337377,0.00033585,0.0
 0152105,-0.00818020,-0.00247137,0.00375486,0.00111025,0.04811644,0.184
 32288,-0.20081913,0.08688710,-0.05180959,0.70834571,-0.00067402,0.0000
 0406,0.00003738,0.00009739,-0.00002075,0.00006611,-0.00001182,-0.00001
 478,-0.00002970,0.00001343,0.00000940,-0.00000206,0.00000329,0.0000051
 3,0.00000383,-0.00000266,0.00000350,0.00000129,0.00002490,-0.00045822,
 -0.00016752,0.00000263,0.00002220,-0.00003080,0.00006574,-0.00002227,0
 .00001537,0.00006075,0.00003777,0.00000717,0.00033031,-0.00003883,0.00
 027260,-0.00000291,0.00001205,-0.00006513,0.00080404,-0.00011299,-0.00
 008963,-0.00093419,-0.00047574,0.02235044,-0.08336942,0.00022439,-0.00
 213268,-0.03419536,-0.02368264,0.02719344,0.00596213,-0.01494285,-0.00
 507095,0.00540543,0.00294290,-0.03238306,-0.00265580,-0.00283441,0.014
 50154,-0.12398608,-0.05147994,0.00311467,-0.00208938,-0.00572303,-0.00
 325493,-0.11660689,0.06442915,0.02533271,0.64123450,0.00075966,-0.0001
 0728,0.00028180,0.00007076,-0.00030649,0.00026770,-0.00003445,0.000147
 98,-0.00010270,-0.00000075,-0.00001317,0.00001372,0.00000417,-0.000016
 81,0.00000010,-0.00006061,-0.00003743,-0.00002103,-0.00051621,-0.00058
 014,-0.00018937,0.00002696,0.00000687,0.00001650,-0.00046978,0.0001014
 2,0.00002419,0.00003724,-0.00001407,-0.00010936,-0.00035975,0.00015809
 ,-0.00045285,-0.00000355,-0.00001945,0.00008040,-0.00073418,-0.0002075
 0,-0.00049179,-0.00002406,-0.00236298,0.03080961,0.00232280,-0.0880131
 7,0.00311755,0.00367089,0.00627547,-0.00211083,0.00586234,-0.00631297,
 -0.00236150,-0.00066836,-0.00212176,0.00708455,-0.00003904,0.00425901,
 -0.02863938,-0.06472334,-0.16539263,0.02778772,0.01734001,-0.02350976,
 -0.01671938,0.02997258,-0.16988164,-0.02646326,-0.01910442,0.53613832,
 0.00006032,-0.00001588,0.00002051,0.00008834,-0.00010365,0.00009772,-0
 .00001183,0.00004677,-0.00004738,0.00000541,-0.00000103,0.00000329,0.0
 0000057,-0.00000478,0.00000045,-0.00001980,-0.00001178,-0.00000734,-0.
 00020876,-0.00026590,0.00011526,0.00001904,0.00000386,0.00000571,-0.00
 031711,0.00003411,0.00008809,-0.00001893,-0.00004222,-0.00003812,-0.00
 004450,0.00005025,-0.00007015,-0.00000357,-0.00000259,0.00001154,-0.00
 009025,-0.00022395,-0.00029677,0.00035233,-0.00119840,-0.01448029,0.00
 186510,0.02859248,-0.19043043,0.02620474,0.00637191,0.01704116,0.02223
 958,-0.02699034,-0.00933036,0.00282166,0.00103000,-0.01714555,0.000599
 27,0.00212296,-0.01042725,-0.00212909,0.01165606,-0.10000040,-0.010117
 59,0.01522418,0.01157177,0.00610335,-0.03450934,-0.11879758,0.04906446
 ,-0.00925337,0.50812079,0.00005772,0.00000188,0.00001983,0.00000409,-0
 .00001133,0.00000569,0.00000036,0.00000642,-0.00000196,-0.00000028,-0.
 00000087,0.00000014,-0.00000306,-0.00000011,-0.00000097,-0.00000179,-0
 .00000159,-0.00000065,-0.00003923,0.00000230,0.00001890,-0.00000039,-0
 .00000124,0.00000141,-0.00000710,0.00002119,-0.00000510,-0.00000295,0.
 00000123,-0.00000359,-0.00002135,0.00000138,-0.00002471,-0.00000019,0.
 00000152,0.00000418,-0.00005352,0.00001152,-0.00002468,-0.00003288,0.0
 0007860,-0.00001783,-0.00018890,-0.00006964,0.00027040,-0.00442643,-0.
 00124289,-0.00024164,-0.00002718,0.00012695,-0.00001469,0.00000011,-0.
 00001154,-0.00009184,-0.00002717,0.00002563,-0.00000950,0.02190099,0.0
 2098396,-0.00699604,0.00006271,0.00016814,0.00014251,0.00023078,0.0011
 3516,0.00021078,-0.00069742,0.00203330,0.00189117,0.22125782,0.0004888
 7,-0.00004325,0.00018559,0.00005102,-0.00009563,0.00018705,-0.00001450
 ,0.00005913,-0.00004117,-0.00000233,-0.00000665,0.00000651,0.00000472,
 -0.00000860,0.00000092,-0.00002767,-0.00001635,-0.00001088,-0.00049761
 ,0.00005378,0.00001871,-0.00001659,0.00000795,-0.00001110,0.00025815,0
 .00006618,-0.00005676,-0.00004022,0.00000894,-0.00005974,-0.00020219,0
 .00003771,-0.00025896,0.00000025,-0.00000943,0.00004569,-0.00048797,0.
 00020657,-0.00032104,-0.00006682,0.00017246,-0.00011030,0.00017209,0.0
 0038035,0.00026164,-0.00713084,0.01145196,0.00244857,-0.00001824,-0.00
 010711,-0.00004981,-0.00004007,-0.00000387,0.00001406,-0.00012886,-0.0
 0002209,0.00031745,-0.02394607,-0.05169760,0.00867099,0.00014419,-0.00
 015497,-0.00020793,-0.00008814,-0.00028062,0.00041099,0.00455761,-0.00
 113781,-0.00226628,0.22605915,0.34890755,0.00000368,-0.00000116,0.0000
 1263,0.00000861,0.00000093,0.00000858,-0.00000061,0.00000346,-0.000002
 17,0.00000106,-0.00000106,-0.00000063,-0.00000310,0.00000055,0.0000003
 0,-0.00000078,-0.00000063,-0.00000084,-0.00002914,0.00000840,0.0000167
 4,-0.00000176,0.00000047,-0.00000179,0.00001761,0.00000518,0.00000037,
 -0.00000580,0.00000213,-0.00000232,-0.00000359,-0.00000371,-0.00000855
 ,-0.00000061,0.00000344,0.00000120,-0.00001730,0.00000670,-0.00003059,
 -0.00007803,0.00004413,0.00028641,-0.00061786,-0.00091459,-0.00003596,
 -0.00016221,0.00039989,-0.00554677,-0.00001824,0.00011073,0.00002216,-
 0.00000015,0.00011211,-0.00008057,-0.00005969,0.00010725,0.00017813,-0
 .00712760,-0.00700709,0.00556235,0.00000076,-0.00008192,0.00003703,0.0
 0033271,-0.00021415,0.00038580,0.00182473,-0.00093730,0.00500565,-0.07
 296309,-0.07940724,0.03961965,0.00144960,-0.00015443,0.00058954,0.0001
 6955,-0.00036451,0.00071574,-0.00006293,0.00021348,-0.00017141,0.00000
 002,-0.00002076,0.00002216,0.00001754,-0.00002926,0.00000420,-0.000100
 97,-0.00006132,-0.00003986,-0.00191923,0.00027981,-0.00001478,-0.00006
 096,0.00003639,-0.00004978,0.00091567,0.00026565,-0.00019472,-0.000160
 20,0.00003616,-0.00021075,-0.00059595,0.00010627,-0.00080170,-0.000001
 10,-0.00003206,0.00014029,-0.00139908,0.00066185,-0.00115684,0.0000883
 2,-0.00039605,0.00020501,-0.00030813,-0.00097210,0.00078855,-0.0631920
 6,0.08182011,0.03292162,-0.00007791,-0.00026286,-0.00007551,-0.0000063
 2,-0.00021378,0.00030947,0.00023309,-0.00044478,-0.00037318,-0.1646139
 4,0.07361893,0.03296554,0.00067385,-0.00099452,-0.00083251,0.00108905,
 -0.00425288,0.00119747,0.01384124,-0.01217360,-0.00123072,-0.23838077,
 -0.19979910,0.07816256,0.44789820,-0.00258764,0.00024214,-0.00098071,-
 0.00023688,0.00048138,-0.00090424,0.00006653,-0.00030738,0.00020629,0.
 00001352,0.00003893,-0.00003356,-0.00002020,0.00004517,-0.00000471,0.0
 0013861,0.00008404,0.00005645,0.00231619,-0.00021812,-0.00018579,0.000
 07510,-0.00003521,0.00005040,-0.00123680,-0.00031537,0.00030061,0.0002
 2477,-0.00004887,0.00031897,0.00107569,-0.00020216,0.00136762,-0.00000
 375,0.00004424,-0.00024610,0.00258119,-0.00090175,0.00152837,0.0000295
 0,-0.00029907,0.00174954,-0.00021908,-0.00307054,-0.00442521,0.0764234
 5,-0.01901346,-0.02747835,0.00043500,-0.00049717,0.00069335,0.00032601
 ,-0.00022311,0.00049059,-0.00033813,-0.00024467,0.00006574,0.09058701,
 -0.36641794,-0.03106488,0.00018481,-0.00133497,-0.00204946,-0.00364942
 ,-0.00982983,0.00287295,0.01645058,-0.03330985,-0.00298383,-0.24965414
 ,-0.30582048,0.08757458,0.07232540,0.73221312,-0.00087397,0.00005800,-
 0.00025431,-0.00009873,0.00009549,-0.00026081,0.00001741,-0.00008295,0
 .00004839,0.00000364,0.00001225,-0.00000885,-0.00000340,0.00001168,-0.
 00000166,0.00003651,0.00002169,0.00001794,0.00084603,-0.00015124,-0.00
 028700,0.00003481,-0.00000993,0.00001690,-0.00040747,-0.00015363,0.000
 10815,0.00015011,-0.00000383,0.00010483,0.00035950,-0.00003756,0.00043
 296,0.00000200,0.00000886,-0.00008063,0.00091087,-0.00048293,0.0006734
 0,-0.00019606,0.00041655,0.00062632,-0.00001987,-0.00133392,-0.0008961
 9,0.03260832,-0.02975572,0.01667804,-0.00012328,0.00037180,-0.00012126
 ,-0.00015571,-0.00006497,0.00003072,-0.00042008,0.00078345,0.00045757,
 0.03362813,-0.02610283,-0.08394268,-0.00010226,0.00027701,0.00032512,0
 .00009215,0.00150748,0.00053218,-0.00077316,0.00539251,0.01193567,0.07
 797634,0.07035434,-0.04500416,-0.14373988,-0.02676052,0.09769386,0.000
 15139,-0.00001850,0.00005706,0.00001504,-0.00004036,0.00005754,-0.0000
 0436,0.00002399,-0.00001806,-0.00000026,-0.00000267,0.00000263,0.00000
 100,-0.00000325,0.00000042,-0.00001062,-0.00000640,-0.00000363,-0.0001
 1838,-0.00003124,-0.00001394,-0.00000049,0.00000274,-0.00000193,0.0000
 2265,0.00001927,-0.00000528,-0.00000471,0.00000286,-0.00002149,-0.0000
 6705,0.00002180,-0.00008583,-0.00000222,-0.00000279,0.00001388,-0.0001
 3414,0.00000713,-0.00011660,0.00063187,0.00020611,-0.00015390,0.006075
 80,-0.00079711,0.00154288,-0.00088152,-0.00281935,0.00180160,0.0012330
 9,0.00075895,0.00007804,0.00102623,-0.00024401,0.00158880,0.00020386,-
 0.00006151,-0.00050142,-0.02074326,0.00148313,-0.00850471,-0.00074689,
 0.00001979,0.00045901,-0.01075986,0.00594860,-0.00083225,-0.29214593,0
 .02722716,-0.10226698,0.00025851,-0.00022191,0.00073368,0.00165210,0.0
 0134677,0.00057209,0.31352047,-0.00008221,0.00002122,-0.00005515,-0.00
 002443,0.00005934,-0.00003825,0.00000583,-0.00002603,0.00001959,-0.000
 00041,0.00000180,-0.00000233,-0.00000018,0.00000260,-0.00000002,0.0000
 1103,0.00000610,0.00000389,0.00004662,0.00019514,0.00000146,-0.0000105
 7,-0.00000029,-0.00000512,0.00016581,-0.00001474,-0.00000782,-0.000010
 48,0.00000399,0.00001896,0.00004800,-0.00003600,0.00006744,0.00000067,
 0.00000345,-0.00001096,0.00011277,0.00009896,0.00008107,0.00073368,0.0
 0009646,-0.00028543,0.00351487,0.00088598,0.00185689,-0.00472630,-0.00
 333028,0.00596081,0.00042488,0.00112693,0.00134378,0.00008012,0.000883
 53,0.00081320,-0.00029451,0.00037232,-0.00016968,-0.02534342,0.0080298
 6,-0.01584571,0.00175553,-0.00048802,-0.00043485,0.03390799,-0.0114066
 3,0.00522541,0.02291224,-0.06118388,0.01020402,0.00034632,0.00041589,0
 .00024391,0.00094639,-0.00117209,0.00156293,-0.03333514,0.06873450,0.0
 0000150,0.00000817,0.00000763,-0.00003382,0.00003886,-0.00005123,0.000
 00562,-0.00001806,0.00002261,-0.00000333,-0.00000044,-0.00000182,-0.00
 000041,0.00000120,-0.00000113,0.00000938,0.00000500,0.00000269,0.00011
 636,0.00008176,-0.00000282,-0.00000215,-0.00000437,0.00000357,0.000018
 77,-0.00001530,-0.00000173,0.00000075,-0.00000034,0.00001646,0.0000052
 3,-0.00001460,0.00001637,0.00000321,0.00000122,-0.00000102,-0.00002365
 ,0.00004941,0.00014845,0.00027207,0.00015046,0.00226779,-0.03259326,0.
 00316615,-0.01686065,0.00068420,0.00141547,-0.00186070,0.00142706,-0.0
 0025617,0.00176789,0.00157575,0.00052963,-0.00645667,0.00022293,-0.000
 39354,0.00129830,0.01089264,0.00114555,0.00468757,0.00065503,-0.000150
 42,-0.00030164,0.01777419,-0.00657649,0.00410384,-0.10596251,0.0127490
 9,-0.09174553,-0.00006716,-0.00018611,-0.00032101,-0.00040676,-0.00050
 480,-0.00020611,0.10554803,-0.01021347,0.10373258,-0.01041285,0.001435
 03,-0.01270590,-0.01320360,0.00325064,-0.00875256,0.00049497,-0.001582
 12,0.00161246,-0.00001249,0.00021228,-0.00014200,-0.00003654,0.0003104
 1,-0.00006440,0.00103804,0.00046928,0.00046810,-0.05481260,-0.01367131
 ,0.00623465,0.00003307,-0.00022431,0.00047962,-0.00053760,-0.00307664,
 0.00086145,-0.00486702,-0.00170602,0.00228719,0.00249014,-0.00143146,0
 .00630936,0.00011720,0.00019558,-0.00074007,-0.00004474,-0.00085985,0.
 00254870,-0.00002044,0.00018044,-0.00024599,0.00076755,-0.00121556,0.0
 0103141,-0.00355494,-0.00511722,-0.00084547,-0.00801030,-0.00261486,-0
 .00004880,-0.00000356,0.00014806,0.00036318,0.00009629,-0.00014911,-0.
 00090054,-0.01532466,0.01644751,0.00467185,-0.00195591,-0.00261012,0.0
 0086631,-0.05353787,-0.00954143,0.00196035,-0.00949837,0.01100656,0.00
 531987,0.00014944,0.00107672,-0.00000097,0.00301218,-0.00733204,-0.000
 28867,0.00105563,-0.00166676,-0.00033532,0.17688347,0.00328631,0.00138
 835,-0.00039348,0.00175471,0.00381384,-0.00424838,0.00077614,-0.001156
 67,0.00152175,-0.00020064,-0.00007984,-0.00007047,-0.00011941,0.000071
 56,-0.00000466,0.00053595,0.00041600,0.00020519,-0.00922053,-0.0279917
 3,0.00154399,0.00097082,-0.00033999,0.00035561,-0.01381886,-0.00344857
 ,0.00161370,0.00309174,0.00138724,0.00084729,-0.00085208,0.00085606,0.
 00036824,0.00003325,-0.00003951,0.00012935,-0.00276231,-0.00244573,-0.
 00081090,-0.00013591,-0.00010649,0.00074905,-0.00039361,-0.00183580,-0
 .00121388,-0.00951327,-0.02821741,0.00342626,-0.00284611,0.00014574,0.
 00068585,0.00010174,0.00033257,-0.00016293,-0.00000705,0.00009915,-0.0
 0028828,0.03454649,-0.01187357,-0.01261327,-0.00999567,-0.00059390,0.0
 0057438,-0.00748992,-0.02298093,0.00081303,0.00667900,0.00532003,0.002
 04944,-0.00003701,-0.00265342,-0.00004096,-0.01109060,0.01178878,0.004
 16068,0.00022667,-0.00273269,-0.00074610,0.01052376,0.12802867,-0.0304
 9720,0.00192982,-0.00727697,-0.00535340,-0.00535783,0.00328114,-0.0011
 8699,0.00092205,-0.00280524,0.00055158,0.00037489,0.00003012,0.0000883
 4,0.00013956,0.00014366,-0.00061568,-0.00033253,0.00000038,0.00523333,
 0.00206538,-0.02136706,0.00035291,0.00053935,-0.00044645,-0.00091506,-
 0.00026854,0.00035837,0.01014317,0.00456903,0.00026668,0.01030257,-0.0
 0241973,0.00857516,-0.00018120,0.00046644,-0.00200828,0.01190388,0.001
 03094,-0.00964771,-0.00025161,-0.00004840,-0.00003323,0.00070522,0.000
 05577,0.00019881,0.00395298,-0.00571238,-0.00820181,-0.01093993,-0.001
 35162,0.00415442,0.00018434,-0.00009305,-0.00106205,-0.00041519,0.0000
 4058,-0.00004107,0.00143225,-0.00579704,0.00118919,0.00829960,0.000911
 98,-0.00033436,0.00279394,0.00088997,-0.02054431,0.00557904,-0.0009385
 1,-0.00198971,-0.00010029,0.00002435,-0.00009297,0.00132644,0.00087975
 ,0.00136845,-0.00012568,0.00014014,-0.00005476,-0.01616326,0.02319254,
 0.06899287,-0.00042488,-0.00004501,0.00103496,0.00016573,-0.00000249,0
 .00002743,0.00016474,-0.00025139,-0.00011873,-0.00001861,-0.00001207,0
 .00002320,-0.00013831,-0.00005325,0.00001104,-0.00004045,0.00002701,-0
 .00000247,0.00015838,-0.00590158,-0.00192358,0.00069960,-0.00024852,0.
 00010431,-0.00107050,-0.00032785,-0.00042987,0.00115195,0.00103892,-0.
 00025540,0.00006706,0.00008369,-0.00033336,-0.00001745,0.00000768,0.00
 001756,0.00052624,0.00002640,-0.00033238,0.00001039,-0.00003207,0.0000
 0061,-0.00016901,0.00041712,-0.00006510,0.00035242,0.00151117,0.000413
 90,0.00143252,-0.00003249,-0.00012720,0.00001693,-0.00004370,-0.000001
 76,0.00000501,-0.00000148,0.00019749,0.00025039,-0.00087926,0.00001008
 ,0.00109829,0.00004121,-0.00057348,-0.00510263,0.00739042,0.00467944,-
 0.00097554,-0.00142231,-0.00017608,-0.00001191,-0.00008363,0.00000511,
 -0.00016081,0.00067794,-0.00003538,-0.00022792,0.00048168,0.00021567,-
 0.01030451,0.00595638,0.00389590,0.01256288,0.00317675,-0.00050122,0.0
 0171089,0.00101190,-0.00157701,0.00174164,-0.00030935,0.00060952,-0.00
 056446,0.00001171,-0.00005574,0.00005672,0.00002419,-0.00003766,0.0000
 2825,-0.00031102,-0.00014706,-0.00011171,-0.00732820,-0.00902363,-0.00
 342272,0.00001679,-0.00008523,-0.00007691,-0.00160068,-0.00004329,-0.0
 0040274,0.00123282,0.00036474,-0.00071635,-0.00124280,0.00067141,-0.00
 182941,-0.00001103,-0.00010088,0.00029283,-0.00272132,-0.00109742,-0.0
 0373811,0.00000756,0.00004984,-0.00002935,0.00019188,-0.00034548,0.000
 14981,0.00184364,-0.00159446,-0.00218462,-0.00054227,-0.00056784,-0.00
 025085,-0.00005152,0.00004240,0.00008950,0.00001482,-0.00002914,-0.000
 20179,-0.00238687,0.00136796,0.00049256,-0.00010381,-0.00057144,0.0000
 8464,0.00796874,-0.00295482,-0.00388729,0.00062092,0.00212160,0.000487
 28,0.00002573,0.00028941,-0.00001404,0.00095216,-0.00167576,-0.0000946
 9,0.00028927,-0.00054746,-0.00026176,0.00754253,-0.04715174,-0.0158529
 2,-0.00832253,0.06259040,0.00399263,-0.00035147,0.00128695,0.00035701,
 -0.00019922,0.00056968,0.00007584,0.00007767,-0.00010298,-0.00004087,-
 0.00005486,0.00002967,-0.00006850,-0.00006578,-0.00000702,-0.00009351,
 -0.00004229,-0.00005453,-0.00297576,-0.00303510,0.00053158,0.00025823,
 -0.00018781,-0.00013533,-0.00060574,0.00012279,0.00015596,-0.00021914,
 -0.00027193,-0.00030527,-0.00143055,0.00067513,-0.00156021,0.00000661,
 -0.00009195,0.00032006,-0.00359427,-0.00155393,-0.00420727,0.00000449,
 0.00002338,0.00000580,0.00003554,-0.00019683,0.00004557,-0.00072955,0.
 00107683,0.00042767,-0.00000038,-0.00010252,-0.00039974,-0.00002996,0.
 00005510,0.00007760,0.00001864,-0.00001136,-0.00010306,0.00007809,0.00
 092993,-0.00011947,-0.00109290,-0.00013335,0.00033174,0.00533091,-0.00
 372282,-0.00165936,0.00059734,0.00116518,0.00078924,0.00002241,0.00004
 045,-0.00000867,-0.00005021,-0.00053307,0.00001316,0.00019605,-0.00047
 472,-0.00020892,0.00621945,-0.02164305,-0.01265325,-0.00626192,0.02850
 560,0.01694038\\0.00000072,-0.00000241,-0.00000109,-0.00000011,-0.0000
 0507,-0.00000461,0.00000109,-0.00000463,-0.00000428,-0.00000134,-0.000
 00404,-0.00000445,0.00000013,-0.00000393,-0.00000314,0.00000060,-0.000
 00587,-0.00000515,-0.00000078,-0.00000086,-0.00000111,-0.00000134,-0.0
 0000322,-0.00000449,-0.00000139,0.00000032,-0.00000061,-0.00000270,-0.
 00000023,-0.00000199,0.00000109,-0.00000445,-0.00000389,0.00000156,-0.
 00000430,-0.00000264,0.00000167,-0.00000185,-0.00000076,0.00000076,0.0
 0000280,0.00000376,0.00000206,0.00000250,0.00000447,0.00000175,0.00000
 206,0.00000283,-0.00000278,0.00000381,0.00000444,0.00000263,0.00000120
 ,0.00000256,0.00000268,0.00000228,0.00000455,-0.00000036,0.00000090,0.
 00000451,-0.00000156,0.00000255,0.00000112,-0.00000189,0.00000312,-0.0
 0000097,-0.00000085,0.00000281,0.00000428,0.00000328,0.00000324,0.0000
 0526,0.00000287,0.00000388,0.00000490,0.00000018,0.00000566,0.00000338
 ,-0.00000314,0.00000198,-0.00000174,-0.00000484,0.00000177,-0.00000514
 \\\@


 TWO ROADS DIVERGED IN A WOOD, AND I--
 I TOOK THE ONE LESS TRAVELED BY,
 AND THAT HAS MADE ALL THE DIFFERENCE.

                       -- ROBERT FROST
 Job cpu time:       2 days  0 hours 46 minutes 52.0 seconds.
 File lengths (MBytes):  RWF=   1197 Int=      0 D2E=      0 Chk=     24 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  1 12:56:00 2021.
